(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide

C58H38NO3P — CID 166998957

IUPAC(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc5c(c4)Oc4ccccc4[C@@]54c5ccccc5P(=O)(c5ccccc5)c5cc6oc7ccccc7c6cc54)c3c21
InChIInChI=1S/C58H38NO3P/c1-57(2)43-21-9-6-18-37(43)40-29-30-41-38-19-7-12-24-48(38)59(56(41)55(40)57)35-28-31-45-52(32-35)62-50-26-14-10-22-44(50)58(45)46-23-11-15-27-53(46)63(60,36-16-4-3-5-17-36)54-34-51-42(33-47(54)58)39-20-8-13-25-49(39)61-51/h3-34H,1-2H3/t58-,63?/m0/s1
InChIKeyYIGSABBXUJEDLQ-XHOCMFMGSA-N
MW827.92 g/mol
LogP13.43
Rot. Bonds2

About (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide

(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide (PubChem CID 166998957) has the molecular formula C58H38NO3P and a molecular weight of 827.92 g/mol. Its IUPAC name is (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide.

Molecular Properties

Compound Name(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide
PubChem CID166998957
Molecular FormulaC58H38NO3P
Molecular Weight827.92 g/mol
Exact Mass827.26
IUPAC Name(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc5c(c4)Oc4ccccc4[C@@]54c5ccccc5P(=O)(c5ccccc5)c5cc6oc7ccccc7c6cc54)c3c21
InChIInChI=1S/C58H38NO3P/c1-57(2)43-21-9-6-18-37(43)40-29-30-41-38-19-7-12-24-48(38)59(56(41)55(40)57)35-28-31-45-52(32-35)62-50-26-14-10-22-44(50)58(45)46-23-11-15-27-53(46)63(60,36-16-4-3-5-17-36)54-34-51-42(33-47(54)58)39-20-8-13-25-49(39)61-51/h3-34H,1-2H3/t58-,63?/m0/s1
InChIKeyYIGSABBXUJEDLQ-XHOCMFMGSA-N
XLogP13.43
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.92
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide?
The IUPAC name of (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide (CID 166998957) is (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide.
What is the SMILES notation for (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide?
The canonical SMILES for (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc5c(c4)Oc4ccccc4[C@@]54c5ccccc5P(=O)(c5ccccc5)c5cc6oc7ccccc7c6cc54)c3c21.
What is the InChIKey of (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide?
The InChIKey is YIGSABBXUJEDLQ-XHOCMFMGSA-N. The full InChI is InChI=1S/C58H38NO3P/c1-57(2)43-21-9-6-18-37(43)40-29-30-41-38-19-7-12-24-48(38)59(56(41)55(40)57)35-28-31-45-52(32-35)62-50-26-14-10-22-44(50)58(45)46-23-11-15-27-53(46)63(60,36-16-4-3-5-17-36)54-34-51-42(33-47(54)58)39-20-8-13-25-49(39)61-51/h3-34H,1-2H3/t58-,63?/m0/s1.
What are the key properties of (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide?
(21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide has a molecular weight of 827.92 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (21S)-3'-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-14-phenylspiro[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'-xanthene] 14-oxide is sourced from PubChem (CID 166998957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).