9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole

C60H37N2OPS — CID 139538399

IUPAC9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
SMILESO=P(c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12)(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C60H37N2OPS/c63-64(40-28-31-57-52(33-40)47-23-11-13-25-55(47)61(57)38-15-3-1-4-16-38,41-29-32-58-53(34-41)48-24-12-14-26-56(48)62(58)39-17-5-2-6-18-39)42-27-30-49-54-36-50-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51(50)37-60(54)65-59(49)35-42/h1-37H
InChIKeyHLFHWVWYWBBRJQ-UHFFFAOYSA-N
MW865.01 g/mol
LogP15.35
Rot. Bonds5

About 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole

9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole (PubChem CID 139538399) has the molecular formula C60H37N2OPS and a molecular weight of 865.01 g/mol. Its IUPAC name is 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
PubChem CID139538399
Molecular FormulaC60H37N2OPS
Molecular Weight865.01 g/mol
Exact Mass864.24
IUPAC Name9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
SMILESO=P(c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12)(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C60H37N2OPS/c63-64(40-28-31-57-52(33-40)47-23-11-13-25-55(47)61(57)38-15-3-1-4-16-38,41-29-32-58-53(34-41)48-24-12-14-26-56(48)62(58)39-17-5-2-6-18-39)42-27-30-49-54-36-50-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51(50)37-60(54)65-59(49)35-42/h1-37H
InChIKeyHLFHWVWYWBBRJQ-UHFFFAOYSA-N
XLogP15.35
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole with MolForge

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Related Compounds

5-bis(4-phenylphenyl)phosphoryl-23-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),17,19,21-dodecaene
CID 138742058
5-di(dibenzofuran-2-yl)phosphoryl-23-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),17,19,21-dodecaene
CID 138742029
9-(27-carbazol-9-yl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl)carbazole
CID 90347227
9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
CID 154595823
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-[phenanthren-9-yl(phenyl)phosphoryl]-9-phenylcarbazole
CID 87159646
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
7-phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
CID 134223431
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole?
The IUPAC name of 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole (CID 139538399) is 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole.
What is the SMILES notation for 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole?
The canonical SMILES for 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole is O=P(c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12)(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole?
The InChIKey is HLFHWVWYWBBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N2OPS/c63-64(40-28-31-57-52(33-40)47-23-11-13-25-55(47)61(57)38-15-3-1-4-16-38,41-29-32-58-53(34-41)48-24-12-14-26-56(48)62(58)39-17-5-2-6-18-39)42-27-30-49-54-36-50-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51(50)37-60(54)65-59(49)35-42/h1-37H.
What are the key properties of 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole?
9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole has a molecular weight of 865.01 g/mol, XLogP of 15.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole is sourced from PubChem (CID 139538399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).