2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene

C68H54 — CID 58501303

IUPAC2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccccc1)cc1c3ccc(-c4ccc5c(c4)c(-c4ccccc4)cc4c6ccc(C(C)(C)C)cc6c(-c6ccccc6)cc54)cc3c(-c3ccccc3)cc21
InChIInChI=1S/C68H54/c1-67(2,3)49-29-33-53-61(37-49)57(45-23-15-9-16-24-45)41-63-51-31-27-47(35-59(51)55(39-65(53)63)43-19-11-7-12-20-43)48-28-32-52-60(36-48)56(44-21-13-8-14-22-44)40-66-54-34-30-50(68(4,5)6)38-62(54)58(42-64(52)66)46-25-17-10-18-26-46/h7-42H,1-6H3
InChIKeyWZDIUHKWAGSTLH-UHFFFAOYSA-N
MW871.18 g/mol
LogP19.54
Rot. Bonds5

About 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene

2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene (PubChem CID 58501303) has the molecular formula C68H54 and a molecular weight of 871.18 g/mol. Its IUPAC name is 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene.

Molecular Properties

Compound Name2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
PubChem CID58501303
Molecular FormulaC68H54
Molecular Weight871.18 g/mol
Exact Mass870.42
IUPAC Name2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccccc1)cc1c3ccc(-c4ccc5c(c4)c(-c4ccccc4)cc4c6ccc(C(C)(C)C)cc6c(-c6ccccc6)cc54)cc3c(-c3ccccc3)cc21
InChIInChI=1S/C68H54/c1-67(2,3)49-29-33-53-61(37-49)57(45-23-15-9-16-24-45)41-63-51-31-27-47(35-59(51)55(39-65(53)63)43-19-11-7-12-20-43)48-28-32-52-60(36-48)56(44-21-13-8-14-22-44)40-66-54-34-30-50(68(4,5)6)38-62(54)58(42-64(52)66)46-25-17-10-18-26-46/h7-42H,1-6H3
InChIKeyWZDIUHKWAGSTLH-UHFFFAOYSA-N
XLogP19.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.18
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
CID 58501264
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
CID 158976148
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
6-tert-butyl-3,4-diphenylnaphthalen-1-ol
CID 138969967
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene
CID 160693049

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene?
The IUPAC name of 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene (CID 58501303) is 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene.
What is the SMILES notation for 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene?
The canonical SMILES for 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene is CC(C)(C)c1ccc2c(c1)c(-c1ccccc1)cc1c3ccc(-c4ccc5c(c4)c(-c4ccccc4)cc4c6ccc(C(C)(C)C)cc6c(-c6ccccc6)cc54)cc3c(-c3ccccc3)cc21.
What is the InChIKey of 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene?
The InChIKey is WZDIUHKWAGSTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54/c1-67(2,3)49-29-33-53-61(37-49)57(45-23-15-9-16-24-45)41-63-51-31-27-47(35-59(51)55(39-65(53)63)43-19-11-7-12-20-43)48-28-32-52-60(36-48)56(44-21-13-8-14-22-44)40-66-54-34-30-50(68(4,5)6)38-62(54)58(42-64(52)66)46-25-17-10-18-26-46/h7-42H,1-6H3.
What are the key properties of 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene?
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene has a molecular weight of 871.18 g/mol, XLogP of 19.54, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene is sourced from PubChem (CID 58501303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).