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

C56H32N4S — CID 162473143

IUPAC2-(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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8c8ccccc8c7ccc65)nc5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C56H32N4S/c1-2-15-35(16-3-1)59-45-24-12-10-21-40(45)44-32-34(27-29-46(44)59)53-55-54(43-23-11-13-25-49(43)61-55)58-56(57-53)60-47-30-26-33-14-4-5-17-36(33)51(47)52-48(60)31-28-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)50(42)52/h1-32H
InChIKeySOAHOAMUKDVJPS-UHFFFAOYSA-N
MW792.97 g/mol
LogP15.32
Rot. Bonds3

About 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

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 (PubChem CID 162473143) has the molecular formula C56H32N4S and a molecular weight of 792.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162473143
Molecular FormulaC56H32N4S
Molecular Weight792.97 g/mol
Exact Mass792.23
IUPAC Name2-(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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8c8ccccc8c7ccc65)nc5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C56H32N4S/c1-2-15-35(16-3-1)59-45-24-12-10-21-40(45)44-32-34(27-29-46(44)59)53-55-54(43-23-11-13-25-49(43)61-55)58-56(57-53)60-47-30-26-33-14-4-5-17-36(33)51(47)52-48(60)31-28-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)50(42)52/h1-32H
InChIKeySOAHOAMUKDVJPS-UHFFFAOYSA-N
XLogP15.32
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

24-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118544051
11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790814
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-naphtho[2,1-b][1]benzofuran-10-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155485483
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473071
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146392233
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
15-phenyl-13-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 129128914
4-dibenzofuran-3-yl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163487236
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8c8ccccc8c7ccc65)nc5c4sc4ccccc45)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is SOAHOAMUKDVJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4S/c1-2-15-35(16-3-1)59-45-24-12-10-21-40(45)44-32-34(27-29-46(44)59)53-55-54(43-23-11-13-25-49(43)61-55)58-56(57-53)60-47-30-26-33-14-4-5-17-36(33)51(47)52-48(60)31-28-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)50(42)52/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 792.97 g/mol, XLogP of 15.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162473143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).