3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

C58H38NOPS2 — CID 164736531

IUPAC3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc2c(c1)Sc1ccccc1C21c2ccccc2P(=O)(c2ccccc2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C58H38NOPS2/c1-57(2)43-21-9-6-18-37(43)40-33-50-41(31-47(40)57)38-19-7-12-24-49(38)59(50)35-28-29-46-56(30-35)63-54-27-15-11-23-45(54)58(46)44-22-10-13-25-51(44)61(60,36-16-4-3-5-17-36)52-34-55-42(32-48(52)58)39-20-8-14-26-53(39)62-55/h3-34H,1-2H3
InChIKeyYYBKDKVXYJWKHQ-UHFFFAOYSA-N
MW860.06 g/mol
LogP14.26
Rot. Bonds2

About 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (PubChem CID 164736531) has the molecular formula C58H38NOPS2 and a molecular weight of 860.06 g/mol. Its IUPAC name is 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

Molecular Properties

Compound Name3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
PubChem CID164736531
Molecular FormulaC58H38NOPS2
Molecular Weight860.06 g/mol
Exact Mass859.21
IUPAC Name3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc2c(c1)Sc1ccccc1C21c2ccccc2P(=O)(c2ccccc2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C58H38NOPS2/c1-57(2)43-21-9-6-18-37(43)40-33-50-41(31-47(40)57)38-19-7-12-24-49(38)59(50)35-28-29-46-56(30-35)63-54-27-15-11-23-45(54)58(46)44-22-10-13-25-51(44)61(60,36-16-4-3-5-17-36)52-34-55-42(32-48(52)58)39-20-8-14-26-53(39)62-55/h3-34H,1-2H3
InChIKeyYYBKDKVXYJWKHQ-UHFFFAOYSA-N
XLogP14.26
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.06
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide with MolForge

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Related Compounds

3'-carbazol-9-yl-10',14-diphenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] 14-oxide
CID 164736553
14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
CID 164736617
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
CID 130396406
3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
CID 166998907
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
25-carbazol-9-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 90222706
5-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310256
5-[4-(9,9-dimethyl-6-phenylfluoren-3-yl)phenyl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310315
CID 134551753
CID 134551753
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 158347748

Frequently Asked Questions

What is the IUPAC name of 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?
The IUPAC name of 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (CID 164736531) is 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.
What is the SMILES notation for 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?
The canonical SMILES for 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc2c(c1)Sc1ccccc1C21c2ccccc2P(=O)(c2ccccc2)c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?
The InChIKey is YYBKDKVXYJWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38NOPS2/c1-57(2)43-21-9-6-18-37(43)40-33-50-41(31-47(40)57)38-19-7-12-24-49(38)59(50)35-28-29-46-56(30-35)63-54-27-15-11-23-45(54)58(46)44-22-10-13-25-51(44)61(60,36-16-4-3-5-17-36)52-34-55-42(32-48(52)58)39-20-8-14-26-53(39)62-55/h3-34H,1-2H3.
What are the key properties of 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?
3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide has a molecular weight of 860.06 g/mol, XLogP of 14.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is sourced from PubChem (CID 164736531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).