2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene

C45H44 — CID 123299862

IUPAC2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene
SMILESCC(C)(C)C1=CC2C=Cc3ccc(C4=CC5=C(C=C(C6=CC7=C(CC6)c6ccccc6C7(C)C)CC5)CC4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C45H44/c1-44(2,3)35-24-33-15-10-27-16-19-36(39-21-18-34(25-35)42(33)43(27)39)32-14-13-28-22-29(11-12-30(28)23-32)31-17-20-38-37-8-6-7-9-40(37)45(4,5)41(38)26-31/h6-10,15-16,18-19,21-26,33,42H,11-14,17,20H2,1-5H3
InChIKeyAUNRNEKVDDTGNU-UHFFFAOYSA-N
MW584.85 g/mol
LogP12.01
Rot. Bonds2

About 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene

2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene (PubChem CID 123299862) has the molecular formula C45H44 and a molecular weight of 584.85 g/mol. Its IUPAC name is 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene.

Molecular Properties

Compound Name2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene
PubChem CID123299862
Molecular FormulaC45H44
Molecular Weight584.85 g/mol
Exact Mass584.34
IUPAC Name2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene
SMILESCC(C)(C)C1=CC2C=Cc3ccc(C4=CC5=C(C=C(C6=CC7=C(CC6)c6ccccc6C7(C)C)CC5)CC4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C45H44/c1-44(2,3)35-24-33-15-10-27-16-19-36(39-21-18-34(25-35)42(33)43(27)39)32-14-13-28-22-29(11-12-30(28)23-32)31-17-20-38-37-8-6-7-9-40(37)45(4,5)41(38)26-31/h6-10,15-16,18-19,21-26,33,42H,11-14,17,20H2,1-5H3
InChIKeyAUNRNEKVDDTGNU-UHFFFAOYSA-N
XLogP12.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene
CID 123197795
2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine
CID 154589465
2-ethynyl-9,9-dimethyl-3,4-dihydrofluorene
CID 164789632
N-[4-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylaniline
CID 166694657
3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene
CID 89468798
(7E,9Z)-8-tert-butyl-11,11-dimethyl-6-(2-methylbutan-2-yl)-N-[(Z)-prop-1-enyl]-5,6-dihydrocycloocta[a]inden-10-amine
CID 144730490
(7E,9Z)-8-tert-butyl-11,11-dimethyl-6-(2-methylbutan-2-yl)-N-[(Z)-prop-1-enyl]-5,6-dihydrocycloocta[a]inden-10-amine;propane
CID 144730489
9-[4-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89061114
7-(4-tert-butylphenyl)-9,9-dimethyl-3-(2-methylphenyl)-1,2-dihydrofluorene
CID 156827419
N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)-3,4-dihydrofluoren-2-yl]ethenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 89189714
3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene
CID 145474560
N-[5-[4-[7-[4-[3-[(4-tert-butylcyclohexa-1,5-dien-1-yl)-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)amino]phenyl]-3-phenylphenyl]-9,9-dimethylfluoren-2-yl]-2-phenylphenyl]cyclohexa-1,5-dien-1-yl]-N-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine
CID 89356014

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene?
The IUPAC name of 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene (CID 123299862) is 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene.
What is the SMILES notation for 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene?
The canonical SMILES for 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene is CC(C)(C)C1=CC2C=Cc3ccc(C4=CC5=C(C=C(C6=CC7=C(CC6)c6ccccc6C7(C)C)CC5)CC4)c4c3C2C(=C1)C=C4.
What is the InChIKey of 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene?
The InChIKey is AUNRNEKVDDTGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44/c1-44(2,3)35-24-33-15-10-27-16-19-36(39-21-18-34(25-35)42(33)43(27)39)32-14-13-28-22-29(11-12-30(28)23-32)31-17-20-38-37-8-6-7-9-40(37)45(4,5)41(38)26-31/h6-10,15-16,18-19,21-26,33,42H,11-14,17,20H2,1-5H3.
What are the key properties of 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene?
2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene has a molecular weight of 584.85 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-3a,10b-dihydropyrene is sourced from PubChem (CID 123299862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).