1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane

C235H369N5 — CID 161288693

IUPAC1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2c(cc1C(C)(C)C)NCCC2.CC(C)(C)c1cc2ccc3ccccc3c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc2c(c1C(C)(C)C)CCCN2.CC(C)(C)c1ccc2c(c1C(C)(C)C)NCCC2.CC(C)(C)c1ccc2c(ccc3ccccc32)c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/2C22H26.2C20H26.2C18H24.3C17H27N.C14H22.2C13H21N.12C2H6/c1-21(2,3)19-13-16-12-11-15-9-7-8-10-17(15)18(16)14-20(19)22(4,5)6;1-21(2,3)19-14-13-17-16-10-8-7-9-15(16)11-12-18(17)20(19)22(4,5)6;2*1-19(2,3)17-13-12-16(14-18(17)20(4,5)6)15-10-8-7-9-11-15;1-17(2,3)15-11-13-9-7-8-10-14(13)12-16(15)18(4,5)6;1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-16(2,3)13-9-10-14-12(8-7-11-18-14)15(13)17(4,5)6;1-16(2,3)13-10-9-12-8-7-11-18-15(12)14(13)17(4,5)6;1-16(2,3)13-10-12-8-7-9-18-15(12)11-14(13)17(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;12*1-2/h2*7-14H,1-6H3;2*7-14H,1-6H3;2*7-12H,1-6H3;2*9-10,18H,7-8,11H2,1-6H3;10-11,18H,7-9H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;12*1-2H3
InChIKeyVGBIGOKZCLNEMS-UHFFFAOYSA-N
MW3264.57 g/mol
LogP73.81
Rot. Bonds2

About 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane

1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane (PubChem CID 161288693) has the molecular formula C235H369N5 and a molecular weight of 3264.57 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane
PubChem CID161288693
Molecular FormulaC235H369N5
Molecular Weight3264.57 g/mol
Exact Mass3261.90
IUPAC Name1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2c(cc1C(C)(C)C)NCCC2.CC(C)(C)c1cc2ccc3ccccc3c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc2c(c1C(C)(C)C)CCCN2.CC(C)(C)c1ccc2c(c1C(C)(C)C)NCCC2.CC(C)(C)c1ccc2c(ccc3ccccc32)c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/2C22H26.2C20H26.2C18H24.3C17H27N.C14H22.2C13H21N.12C2H6/c1-21(2,3)19-13-16-12-11-15-9-7-8-10-17(15)18(16)14-20(19)22(4,5)6;1-21(2,3)19-14-13-17-16-10-8-7-9-15(16)11-12-18(17)20(19)22(4,5)6;2*1-19(2,3)17-13-12-16(14-18(17)20(4,5)6)15-10-8-7-9-11-15;1-17(2,3)15-11-13-9-7-8-10-14(13)12-16(15)18(4,5)6;1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-16(2,3)13-9-10-14-12(8-7-11-18-14)15(13)17(4,5)6;1-16(2,3)13-10-9-12-8-7-11-18-15(12)14(13)17(4,5)6;1-16(2,3)13-10-12-8-7-9-18-15(12)11-14(13)17(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;12*1-2/h2*7-14H,1-6H3;2*7-14H,1-6H3;2*7-12H,1-6H3;2*9-10,18H,7-8,11H2,1-6H3;10-11,18H,7-9H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;12*1-2H3
InChIKeyVGBIGOKZCLNEMS-UHFFFAOYSA-N
XLogP73.81
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003264.57
LogP ≤ 573.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane with MolForge

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Related Compounds

1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)
CID 162020585
7-naphthalen-2-yl-1,2,3,4-tetrahydroquinoline
CID 81230530
10-tert-butyl-3-phenylphenanthrene
CID 164811784
tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
CID 158787158
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
4-tert-butyl-2-naphthalen-1-ylquinazoline;4-tert-butyl-2-naphthalen-2-ylquinazoline;4-tert-butyl-2-phenanthren-2-ylquinazoline;4-tert-butyl-2-phenanthren-3-ylquinazoline;4-tert-butyl-2-(3-phenylphenyl)quinazoline;4-tert-butyl-2-(4-phenylphenyl)quinazoline
CID 161364609
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
8-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline
CID 149110952
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane?
The IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane (CID 161288693) is 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane.
What is the SMILES notation for 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane?
The canonical SMILES for 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2c(cc1C(C)(C)C)NCCC2.CC(C)(C)c1cc2ccc3ccccc3c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1C(C)(C)C.CC(C)(C)c1ccc2c(c1C(C)(C)C)CCCN2.CC(C)(C)c1ccc2c(c1C(C)(C)C)NCCC2.CC(C)(C)c1ccc2c(ccc3ccccc32)c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane?
The InChIKey is VGBIGOKZCLNEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26.2C20H26.2C18H24.3C17H27N.C14H22.2C13H21N.12C2H6/c1-21(2,3)19-13-16-12-11-15-9-7-8-10-17(15)18(16)14-20(19)22(4,5)6;1-21(2,3)19-14-13-17-16-10-8-7-9-15(16)11-12-18(17)20(19)22(4,5)6;2*1-19(2,3)17-13-12-16(14-18(17)20(4,5)6)15-10-8-7-9-11-15;1-17(2,3)15-11-13-9-7-8-10-14(13)12-16(15)18(4,5)6;1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-16(2,3)13-9-10-14-12(8-7-11-18-14)15(13)17(4,5)6;1-16(2,3)13-10-9-12-8-7-11-18-15(12)14(13)17(4,5)6;1-16(2,3)13-10-12-8-7-9-18-15(12)11-14(13)17(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;12*1-2/h2*7-14H,1-6H3;2*7-14H,1-6H3;2*7-12H,1-6H3;2*9-10,18H,7-8,11H2,1-6H3;10-11,18H,7-9H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;12*1-2H3.
What are the key properties of 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane?
1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane has a molecular weight of 3264.57 g/mol, XLogP of 73.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;1,2-ditert-butylnaphthalene;2,3-ditert-butylnaphthalene;1,2-ditert-butylphenanthrene;2,3-ditert-butylphenanthrene;bis(1,2-ditert-butyl-4-phenylbenzene);2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;5,6-ditert-butyl-1,2,3,4-tetrahydroquinoline;6,7-ditert-butyl-1,2,3,4-tetrahydroquinoline;7,8-ditert-butyl-1,2,3,4-tetrahydroquinoline;ethane is sourced from PubChem (CID 161288693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).