8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene

C60H52 — CID 123498238

IUPAC8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene
SMILESCC(C)(C)C1=CC2C=C(C(C)(C)C)C=C(C3=CC=C4c5c(c(-c6ccccc6)c6cc7c8c(cccc8c6c5-c5ccccc5)C5=C7CCC=C5)C5=CC=CC3C54)C2C=C1
InChIInChI=1S/C60H52/c1-59(2,3)38-27-28-40-37(31-38)32-39(60(4,5)6)33-49(40)43-29-30-48-54-45(43)24-16-26-47(54)57-52(35-17-9-7-10-18-35)51-34-50-42-22-14-13-21-41(42)44-23-15-25-46(55(44)50)56(51)53(58(48)57)36-19-11-8-12-20-36/h7-13,15-21,23-34,37,40,45,54H,14,22H2,1-6H3
InChIKeyHKPTVQFLUSPGSF-UHFFFAOYSA-N
MW773.08 g/mol
LogP16.11
Rot. Bonds3

About 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene

8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene (PubChem CID 123498238) has the molecular formula C60H52 and a molecular weight of 773.08 g/mol. Its IUPAC name is 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene.

Molecular Properties

Compound Name8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene
PubChem CID123498238
Molecular FormulaC60H52
Molecular Weight773.08 g/mol
Exact Mass772.41
IUPAC Name8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene
SMILESCC(C)(C)C1=CC2C=C(C(C)(C)C)C=C(C3=CC=C4c5c(c(-c6ccccc6)c6cc7c8c(cccc8c6c5-c5ccccc5)C5=C7CCC=C5)C5=CC=CC3C54)C2C=C1
InChIInChI=1S/C60H52/c1-59(2,3)38-27-28-40-37(31-38)32-39(60(4,5)6)33-49(40)43-29-30-48-54-45(43)24-16-26-47(54)57-52(35-17-9-7-10-18-35)51-34-50-42-22-14-13-21-41(42)44-23-15-25-46(55(44)50)56(51)53(58(48)57)36-19-11-8-12-20-36/h7-13,15-21,23-34,37,40,45,54H,14,22H2,1-6H3
InChIKeyHKPTVQFLUSPGSF-UHFFFAOYSA-N
XLogP16.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.08
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene with MolForge

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Related Compounds

29-methyl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123988637
29-cyclohexa-1,5-dien-1-yl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123910999
13-(7,8-dihydronaphthalen-1-yl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123750706
9-(2,5-ditert-butyl-3a,10c-dihydrofluoranthen-8-yl)-3,7,12-triphenylbenzo[k]fluoranthene;2,5-ditert-butyl-9-(2,5-ditert-butyl-3a,10c-dihydrofluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene;2,5-ditert-butyl-7,12-diphenyl-9-(3-phenyl-3a,10c-dihydrofluoranthen-8-yl)benzo[k]fluoranthene;3,7,12-triphenyl-9-(4-phenyl-3a,10c-dihydrofluoranthen-8-yl)benzo[k]fluoranthene;4,7,12-triphenyl-9-(4-phenyl-3a,10c-dihydrofluoranthen-8-yl)benzo[k]fluoranthene
CID 160808961
5,17-bis(9,9-dimethylfluoren-2-yl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2(20),3,5,7,9,12,14,16,18,21(33),22,26,28,30-pentadecaene
CID 91120642
3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol
CID 142054041
3-(3-bromophenyl)-7,8-dihydrofluoranthene
CID 144508418
12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene
CID 123573107
butane;(Z)-but-2-ene;3-(9-oxahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)-9-(3-phenylphenyl)carbazole
CID 142293100
2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol
CID 170288323
9-dibenzothiophen-3-yl-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)carbazole;prop-1-ene
CID 142292975
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682

Frequently Asked Questions

What is the IUPAC name of 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene?
The IUPAC name of 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene (CID 123498238) is 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene.
What is the SMILES notation for 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene?
The canonical SMILES for 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene is CC(C)(C)C1=CC2C=C(C(C)(C)C)C=C(C3=CC=C4c5c(c(-c6ccccc6)c6cc7c8c(cccc8c6c5-c5ccccc5)C5=C7CCC=C5)C5=CC=CC3C54)C2C=C1.
What is the InChIKey of 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene?
The InChIKey is HKPTVQFLUSPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52/c1-59(2,3)38-27-28-40-37(31-38)32-39(60(4,5)6)33-49(40)43-29-30-48-54-45(43)24-16-26-47(54)57-52(35-17-9-7-10-18-35)51-34-50-42-22-14-13-21-41(42)44-23-15-25-46(55(44)50)56(51)53(58(48)57)36-19-11-8-12-20-36/h7-13,15-21,23-34,37,40,45,54H,14,22H2,1-6H3.
What are the key properties of 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene?
8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene has a molecular weight of 773.08 g/mol, XLogP of 16.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene is sourced from PubChem (CID 123498238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).