3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C61H40 — CID 140761225

IUPAC3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)c3ccccc3c2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C61H40/c1-61(2)55-36-54(44-22-8-9-23-46(44)58(55)53-35-34-52-43-21-6-5-19-41(43)42-20-7-10-24-47(42)59(52)60(53)61)38-30-32-39(33-31-38)56-48-25-11-13-27-50(48)57(51-28-14-12-26-49(51)56)45-29-15-17-37-16-3-4-18-40(37)45/h3-36H,1-2H3
InChIKeyKMABOPVWTYYKMJ-UHFFFAOYSA-N
MW772.99 g/mol
LogP17.07
Rot. Bonds3

About 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 140761225) has the molecular formula C61H40 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
PubChem CID140761225
Molecular FormulaC61H40
Molecular Weight772.99 g/mol
Exact Mass772.31
IUPAC Name3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)c3ccccc3c2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C61H40/c1-61(2)55-36-54(44-22-8-9-23-46(44)58(55)53-35-34-52-43-21-6-5-19-41(43)42-20-7-10-24-47(42)59(52)60(53)61)38-30-32-39(33-31-38)56-48-25-11-13-27-50(48)57(51-28-14-12-26-49(51)56)45-29-15-17-37-16-3-4-18-40(37)45/h3-36H,1-2H3
InChIKeyKMABOPVWTYYKMJ-UHFFFAOYSA-N
XLogP17.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

16,16,19,19-tetramethyl-13-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]nonacyclo[18.16.0.02,18.05,17.06,15.07,12.022,35.023,28.029,34]hexatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21,23,25,27,29,31,33,35-heptadecaene
CID 140777459
7,7-dimethyl-8-[4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724149
25,25-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725905
9-(12,12-dimethyl-15-naphthalen-1-yl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479675
9-(9,9-dimethylfluoren-2-yl)-15-[4-(12,12-dimethyl-15-naphthalen-1-yl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479669
20,20-dimethyl-13-(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
CID 123774656
21,21-dimethyl-18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 158807784
20,20-dimethyl-13,27-bis(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
CID 123980454
16,16,19,19-tetramethylnonacyclo[18.16.0.02,18.05,17.06,15.07,12.021,34.022,27.028,33]hexatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21(34),22,24,26,28,30,32,35-heptadecaene
CID 140777470
5-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[c]phenanthrene;11,11-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[a]fluorene;11,11-dimethyl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 158676912
11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 140761225) is 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)c3ccccc3c2-c2ccc3c4ccccc4c4ccccc4c3c21.
What is the InChIKey of 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is KMABOPVWTYYKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40/c1-61(2)55-36-54(44-22-8-9-23-46(44)58(55)53-35-34-52-43-21-6-5-19-41(43)42-20-7-10-24-47(42)59(52)60(53)61)38-30-32-39(33-31-38)56-48-25-11-13-27-50(48)57(51-28-14-12-26-49(51)56)45-29-15-17-37-16-3-4-18-40(37)45/h3-36H,1-2H3.
What are the key properties of 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 772.99 g/mol, XLogP of 17.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 140761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).