3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole

C47H33N — CID 130264649

IUPAC3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2c3ccccc3c(-c3ccccc3)c3cccc1c23
InChIInChI=1S/C47H33N/c1-47(2)40-22-13-21-38-44(30-14-5-3-6-15-30)35-19-9-10-20-36(35)45(46(38)40)37-26-24-32(29-41(37)47)31-25-27-43-39(28-31)34-18-11-12-23-42(34)48(43)33-16-7-4-8-17-33/h3-29H,1-2H3
InChIKeyPDQHBCWPDDVBJJ-UHFFFAOYSA-N
MW611.79 g/mol
LogP12.73
Rot. Bonds3

About 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole

3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole (PubChem CID 130264649) has the molecular formula C47H33N and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole
PubChem CID130264649
Molecular FormulaC47H33N
Molecular Weight611.79 g/mol
Exact Mass611.26
IUPAC Name3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2c3ccccc3c(-c3ccccc3)c3cccc1c23
InChIInChI=1S/C47H33N/c1-47(2)40-22-13-21-38-44(30-14-5-3-6-15-30)35-19-9-10-20-36(35)45(46(38)40)37-26-24-32(29-41(37)47)31-25-27-43-39(28-31)34-18-11-12-23-42(34)48(43)33-16-7-4-8-17-33/h3-29H,1-2H3
InChIKeyPDQHBCWPDDVBJJ-UHFFFAOYSA-N
XLogP12.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole with MolForge

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Related Compounds

2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole
CID 130265499
3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306698
9-[4-[18-(10-carbazol-9-ylanthracen-9-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl]phenyl]carbazole
CID 59181852
9,9-dimethyl-5-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 155153906
N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 87412305
3-[9,10-bis(4-tert-butylphenyl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;3-[9,10-bis(9,9-dimethylfluoren-2-yl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole
CID 159087841
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(9-phenylcarbazol-3-yl)-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 59306636
3-[3-(9,9-dimethylfluoren-2-yl)-5-triphenylen-2-ylphenyl]-6,9-diphenylcarbazole;9-phenyl-3-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole;9-phenyl-3-[3-(4-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 161477367
3-[6-[9,9-dimethyl-7-[6-(9-phenylcarbazol-3-yl)naphthalen-2-yl]fluoren-2-yl]naphthalen-2-yl]-9-phenylcarbazole
CID 59236707
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693
7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
CID 144609405

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole?
The IUPAC name of 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole (CID 130264649) is 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole.
What is the SMILES notation for 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole?
The canonical SMILES for 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2c3ccccc3c(-c3ccccc3)c3cccc1c23.
What is the InChIKey of 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole?
The InChIKey is PDQHBCWPDDVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N/c1-47(2)40-22-13-21-38-44(30-14-5-3-6-15-30)35-19-9-10-20-36(35)45(46(38)40)37-26-24-32(29-41(37)47)31-25-27-43-39(28-31)34-18-11-12-23-42(34)48(43)33-16-7-4-8-17-33/h3-29H,1-2H3.
What are the key properties of 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole?
3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole has a molecular weight of 611.79 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole is sourced from PubChem (CID 130264649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).