9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole

C65H42N4 — CID 121444164

IUPAC9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole
SMILESCC1(C)c2ccc3c4ccc(-c5ccc(-c6nc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)n6)cc5)cc4c4ccccc4c3c2-c2ccc3ccccc3c21
InChIInChI=1S/C65H42N4/c1-65(2)54-36-35-51-45-33-32-42(37-53(45)44-17-5-6-22-50(44)61(51)62(54)52-34-31-40-15-3-4-16-43(40)63(52)65)39-27-29-41(30-28-39)64-66-59(68-55-23-11-7-18-46(55)47-19-8-12-24-56(47)68)38-60(67-64)69-57-25-13-9-20-48(57)49-21-10-14-26-58(49)69/h3-38H,1-2H3
InChIKeyHVUCQTLVXSVWGH-UHFFFAOYSA-N
MW879.08 g/mol
LogP16.92
Rot. Bonds4

About 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole

9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole (PubChem CID 121444164) has the molecular formula C65H42N4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole
PubChem CID121444164
Molecular FormulaC65H42N4
Molecular Weight879.08 g/mol
Exact Mass878.34
IUPAC Name9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole
SMILESCC1(C)c2ccc3c4ccc(-c5ccc(-c6nc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)n6)cc5)cc4c4ccccc4c3c2-c2ccc3ccccc3c21
InChIInChI=1S/C65H42N4/c1-65(2)54-36-35-51-45-33-32-42(37-53(45)44-17-5-6-22-50(44)61(51)62(54)52-34-31-40-15-3-4-16-43(40)63(52)65)39-27-29-41(30-28-39)64-66-59(68-55-23-11-7-18-46(55)47-19-8-12-24-56(47)68)38-60(67-64)69-57-25-13-9-20-48(57)49-21-10-14-26-58(49)69/h3-38H,1-2H3
InChIKeyHVUCQTLVXSVWGH-UHFFFAOYSA-N
XLogP16.92
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole with MolForge

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Related Compounds

2-(7,7-dimethylbenzo[g]fluoren-9-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 129290192
3-[10-[4-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121431052
3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole
CID 138727050
3-[10-[3-(25,25-dimethyl-5-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-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121430566
3-[11,11-dimethyl-2-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[a]fluoren-8-yl]-9-phenylcarbazole
CID 155465840
9-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 176794335
4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167344555
12,12-dimethyl-15-pyridin-2-yl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464128
2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163952995
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340588
1-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 142569637

Frequently Asked Questions

What is the IUPAC name of 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole?
The IUPAC name of 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole (CID 121444164) is 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole?
The canonical SMILES for 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole is CC1(C)c2ccc3c4ccc(-c5ccc(-c6nc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)n6)cc5)cc4c4ccccc4c3c2-c2ccc3ccccc3c21.
What is the InChIKey of 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole?
The InChIKey is HVUCQTLVXSVWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N4/c1-65(2)54-36-35-51-45-33-32-42(37-53(45)44-17-5-6-22-50(44)61(51)62(54)52-34-31-40-15-3-4-16-43(40)63(52)65)39-27-29-41(30-28-39)64-66-59(68-55-23-11-7-18-46(55)47-19-8-12-24-56(47)68)38-60(67-64)69-57-25-13-9-20-48(57)49-21-10-14-26-58(49)69/h3-38H,1-2H3.
What are the key properties of 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole?
9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole has a molecular weight of 879.08 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-carbazol-9-yl-2-[4-(13,13-dimethyl-21-heptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaenyl)phenyl]pyrimidin-4-yl]carbazole is sourced from PubChem (CID 121444164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).