2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

C50H48N2 — CID 58131780

IUPAC2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3ccccc3c2)c2cc3c(C(C)(C)C)c4cc5c(C)c(C)n(-c6ccc7ccccc7c6)c5cc4c(C(C)(C)C)c3cc12
InChIInChI=1S/C50H48N2/c1-29-31(3)51(37-21-19-33-15-11-13-17-35(33)23-37)45-27-43-41(25-39(29)45)47(49(5,6)7)44-28-46-40(26-42(44)48(43)50(8,9)10)30(2)32(4)52(46)38-22-20-34-16-12-14-18-36(34)24-38/h11-28H,1-10H3
InChIKeyJWRMEPKYFWDVMV-UHFFFAOYSA-N
MW676.95 g/mol
LogP14.02
Rot. Bonds2

About 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (PubChem CID 58131780) has the molecular formula C50H48N2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

Molecular Properties

Compound Name2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
PubChem CID58131780
Molecular FormulaC50H48N2
Molecular Weight676.95 g/mol
Exact Mass676.38
IUPAC Name2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3ccccc3c2)c2cc3c(C(C)(C)C)c4cc5c(C)c(C)n(-c6ccc7ccccc7c6)c5cc4c(C(C)(C)C)c3cc12
InChIInChI=1S/C50H48N2/c1-29-31(3)51(37-21-19-33-15-11-13-17-35(33)23-37)45-27-43-41(25-39(29)45)47(49(5,6)7)44-28-46-40(26-42(44)48(43)50(8,9)10)30(2)32(4)52(46)38-22-20-34-16-12-14-18-36(34)24-38/h11-28H,1-10H3
InChIKeyJWRMEPKYFWDVMV-UHFFFAOYSA-N
XLogP14.02
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene with MolForge

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Related Compounds

5,10-ditert-butyl-2,3-dimethyl-1-naphthalen-2-ylnaphtho[2,3-f]indole
CID 58161270
1-anthracen-2-yl-2,3-dimethyl-6-naphthalen-2-ylbenzo[f]indole
CID 58536037
5-tert-butyl-1-[6-[6-[6-(5-tert-butyl-2,3-dimethylindol-1-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalen-2-yl]-2,3-dimethylindole
CID 138579833
3,8-di(anthracen-2-yl)-1,2,6,7-tetramethylindolo[7,6-g]indole
CID 58175201
N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine
CID 58161207
7,8,17,18-tetramethyl-2,12-dinaphthalen-2-yl-6,16-bis(10-phenylanthracen-9-yl)-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 58131803
N-[4-[5-[2,3-dimethyl-1-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]indol-5-yl]-2,3-dimethylindol-1-yl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 59184250
11-(9-naphthalen-2-ylcarbazol-3-yl)-5-phenylindolo[3,2-b]carbazole
CID 149025135
1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene
CID 158133992
3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161534
9-N,23-N,14,28-tetranaphthalen-2-yl-9-N,23-N-diphenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 163869323
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482

Frequently Asked Questions

What is the IUPAC name of 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The IUPAC name of 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (CID 58131780) is 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.
What is the SMILES notation for 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The canonical SMILES for 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is Cc1c(C)n(-c2ccc3ccccc3c2)c2cc3c(C(C)(C)C)c4cc5c(C)c(C)n(-c6ccc7ccccc7c6)c5cc4c(C(C)(C)C)c3cc12.
What is the InChIKey of 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The InChIKey is JWRMEPKYFWDVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2/c1-29-31(3)51(37-21-19-33-15-11-13-17-35(33)23-37)45-27-43-41(25-39(29)45)47(49(5,6)7)44-28-46-40(26-42(44)48(43)50(8,9)10)30(2)32(4)52(46)38-22-20-34-16-12-14-18-36(34)24-38/h11-28H,1-10H3.
What are the key properties of 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene has a molecular weight of 676.95 g/mol, XLogP of 14.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-ditert-butyl-7,8,17,18-tetramethyl-6,16-dinaphthalen-2-yl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is sourced from PubChem (CID 58131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).