16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C48H28N4S — CID 134604657

IUPAC16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4S6)ccc32)cc1
InChIInChI=1S/C48H28N4S/c1-2-10-31(11-3-1)51-41-15-7-4-12-33(41)38-26-29(18-22-43(38)51)30-19-23-44-39(27-30)34-13-5-8-16-42(34)52(44)32-20-21-40-37(28-32)35-24-25-49-47-36-14-6-9-17-45(36)53-48(50-40)46(35)47/h1-28H
InChIKeyNIHCMAMLJJFJOT-UHFFFAOYSA-N
MW692.85 g/mol
LogP12.78
Rot. Bonds3

About 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 134604657) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID134604657
Molecular FormulaC48H28N4S
Molecular Weight692.85 g/mol
Exact Mass692.20
IUPAC Name16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4S6)ccc32)cc1
InChIInChI=1S/C48H28N4S/c1-2-10-31(11-3-1)51-41-15-7-4-12-33(41)38-26-29(18-22-43(38)51)30-19-23-44-39(27-30)34-13-5-8-16-42(34)52(44)32-20-21-40-37(28-32)35-24-25-49-47-36-14-6-9-17-45(36)53-48(50-40)46(35)47/h1-28H
InChIKeyNIHCMAMLJJFJOT-UHFFFAOYSA-N
XLogP12.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142370237
16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142370332
7-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130326265
12-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326449
16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 134604505
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
7-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326402
11-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130326454
7-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-7-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326269
3-[2-[4-(4-carbazol-9-ylphenyl)-2-pyridinyl]-4-pyridinyl]-9-phenylcarbazole
CID 130326868
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712

Frequently Asked Questions

What is the IUPAC name of 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 134604657) is 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4S6)ccc32)cc1.
What is the InChIKey of 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is NIHCMAMLJJFJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-2-10-31(11-3-1)51-41-15-7-4-12-33(41)38-26-29(18-22-43(38)51)30-19-23-44-39(27-30)34-13-5-8-16-42(34)52(44)32-20-21-40-37(28-32)35-24-25-49-47-36-14-6-9-17-45(36)53-48(50-40)46(35)47/h1-28H.
What are the key properties of 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 692.85 g/mol, XLogP of 12.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 134604657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).