17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene

C62H36N4 — CID 171044115

IUPAC17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c6c7ccccc7ccc6c6c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc3c6c54)nc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C62H36N4/c1-3-17-38(18-4-1)60-58-46-25-11-9-22-43(46)44-23-10-12-26-47(44)61(58)64-62(63-60)66-53-29-15-27-48-55-41-21-8-7-16-37(41)30-32-49(55)56-42(33-35-54(66)59(56)57(48)53)39-31-34-52-50(36-39)45-24-13-14-28-51(45)65(52)40-19-5-2-6-20-40/h1-36H
InChIKeyRKKXZKQRYVYCII-UHFFFAOYSA-N
MW837.00 g/mol
LogP16.36
Rot. Bonds4

About 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene

17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene (PubChem CID 171044115) has the molecular formula C62H36N4 and a molecular weight of 837.00 g/mol. Its IUPAC name is 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene.

Molecular Properties

Compound Name17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
PubChem CID171044115
Molecular FormulaC62H36N4
Molecular Weight837.00 g/mol
Exact Mass836.29
IUPAC Name17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c6c7ccccc7ccc6c6c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc3c6c54)nc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C62H36N4/c1-3-17-38(18-4-1)60-58-46-25-11-9-22-43(46)44-23-10-12-26-47(44)61(58)64-62(63-60)66-53-29-15-27-48-55-41-21-8-7-16-37(41)30-32-49(55)56-42(33-35-54(66)59(56)57(48)53)39-31-34-52-50(36-39)45-24-13-14-28-51(45)65(52)40-19-5-2-6-20-40/h1-36H
InChIKeyRKKXZKQRYVYCII-UHFFFAOYSA-N
XLogP16.36
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene with MolForge

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Related Compounds

23-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenylcarbazol-3-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
CID 177279630
7-phenyl-10-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 155153254
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
7-[4-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]quinazolin-2-yl]benzo[c]carbazole
CID 71109055
13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162473012
12-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 71109102
10-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 138475136
9-phenyl-5-[9-(1-phenylbenzo[f]quinazolin-3-yl)carbazol-3-yl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 134301130
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159
14-naphthalen-1-yl-24-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene;13-(9-phenylcarbazol-3-yl)-24-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
CID 158831452

Frequently Asked Questions

What is the IUPAC name of 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene?
The IUPAC name of 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene (CID 171044115) is 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene.
What is the SMILES notation for 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene?
The canonical SMILES for 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene is c1ccc(-c2nc(-n3c4cccc5c6c7ccccc7ccc6c6c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc3c6c54)nc3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene?
The InChIKey is RKKXZKQRYVYCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4/c1-3-17-38(18-4-1)60-58-46-25-11-9-22-43(46)44-23-10-12-26-47(44)61(58)64-62(63-60)66-53-29-15-27-48-55-41-21-8-7-16-37(41)30-32-49(55)56-42(33-35-54(66)59(56)57(48)53)39-31-34-52-50(36-39)45-24-13-14-28-51(45)65(52)40-19-5-2-6-20-40/h1-36H.
What are the key properties of 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene?
17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene has a molecular weight of 837.00 g/mol, XLogP of 16.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene is sourced from PubChem (CID 171044115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).