2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole

C53H37N — CID 169302059

IUPAC2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(C5=Nc6ccccc6C5c5ccccc5)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21
InChIInChI=1S/C53H37N/c1-53(2)46-22-12-10-18-39(46)43-31-44-45(32-47(43)53)50(38-29-24-33-14-6-7-17-37(33)30-38)41-20-9-8-19-40(41)49(44)35-25-27-36(28-26-35)52-51(34-15-4-3-5-16-34)42-21-11-13-23-48(42)54-52/h3-32,51H,1-2H3
InChIKeyQSNHCEQVGYDELB-UHFFFAOYSA-N
MW687.89 g/mol
LogP14.05
Rot. Bonds4

About 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole

2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole (PubChem CID 169302059) has the molecular formula C53H37N and a molecular weight of 687.89 g/mol. Its IUPAC name is 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole.

Molecular Properties

Compound Name2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole
PubChem CID169302059
Molecular FormulaC53H37N
Molecular Weight687.89 g/mol
Exact Mass687.29
IUPAC Name2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(C5=Nc6ccccc6C5c5ccccc5)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21
InChIInChI=1S/C53H37N/c1-53(2)46-22-12-10-18-39(46)43-31-44-45(32-47(43)53)50(38-29-24-33-14-6-7-17-37(33)30-38)41-20-9-8-19-40(41)49(44)35-25-27-36(28-26-35)52-51(34-15-4-3-5-16-34)42-21-11-13-23-48(42)54-52/h3-32,51H,1-2H3
InChIKeyQSNHCEQVGYDELB-UHFFFAOYSA-N
XLogP14.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole with MolForge

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Related Compounds

10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123220350
10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175422
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175295
10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175364
10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-phenylanthracene
CID 58323304
9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59195124
10,10-dimethyl-14,21-dinaphthalen-2-yl-7-(2-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175484
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene
CID 59195394
10-(9,9-dimethylfluoren-2-yl)-2,9-dinaphthalen-2-ylanthracene;2,10-diphenyl-9-(4-phenylphenyl)anthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene
CID 162071769
9,10-bis(4-phenylphenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,10-bis(4-phenylphenyl)anthracene;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,10-bis(4-phenylphenyl)anthracene
CID 159520005

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole?
The IUPAC name of 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole (CID 169302059) is 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole.
What is the SMILES notation for 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole?
The canonical SMILES for 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole is CC1(C)c2ccccc2-c2cc3c(-c4ccc(C5=Nc6ccccc6C5c5ccccc5)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.
What is the InChIKey of 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole?
The InChIKey is QSNHCEQVGYDELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N/c1-53(2)46-22-12-10-18-39(46)43-31-44-45(32-47(43)53)50(38-29-24-33-14-6-7-17-37(33)30-38)41-20-9-8-19-40(41)49(44)35-25-27-36(28-26-35)52-51(34-15-4-3-5-16-34)42-21-11-13-23-48(42)54-52/h3-32,51H,1-2H3.
What are the key properties of 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole?
2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole has a molecular weight of 687.89 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,10-dimethyl-14-naphthalen-2-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-3-phenyl-3H-indole is sourced from PubChem (CID 169302059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).