2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene

C51H43N2P2+ — CID 118136484

IUPAC2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene
SMILESCN1c2cc3c(cc2P(c2ccccc2)c2ccc4c(c2N(C)c2c(ccc5c2C=CC5)[P+](C)(c2ccccc2)c2cc5c(cc21)CC=C5)CC=C4)CC=C3
InChIInChI=1S/C51H43N2P2/c1-52-44-30-36-16-10-18-38(36)32-47(44)54(40-20-6-4-7-21-40)46-28-26-34-14-12-24-42(34)50(46)53(2)51-43-25-13-15-35(43)27-29-48(51)55(3,41-22-8-5-9-23-41)49-33-39-19-11-17-37(39)31-45(49)52/h4-14,16,19-23,25-33H,15,17-18,24H2,1-3H3/q+1
InChIKeyXFCONGQKVFWYLV-UHFFFAOYSA-N
MW745.87 g/mol
LogP9.49
Rot. Bonds2

About 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene

2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene (PubChem CID 118136484) has the molecular formula C51H43N2P2+ and a molecular weight of 745.87 g/mol. Its IUPAC name is 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene.

Molecular Properties

Compound Name2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene
PubChem CID118136484
Molecular FormulaC51H43N2P2+
Molecular Weight745.87 g/mol
Exact Mass745.29
IUPAC Name2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene
SMILESCN1c2cc3c(cc2P(c2ccccc2)c2ccc4c(c2N(C)c2c(ccc5c2C=CC5)[P+](C)(c2ccccc2)c2cc5c(cc21)CC=C5)CC=C4)CC=C3
InChIInChI=1S/C51H43N2P2/c1-52-44-30-36-16-10-18-38(36)32-47(44)54(40-20-6-4-7-21-40)46-28-26-34-14-12-24-42(34)50(46)53(2)51-43-25-13-15-35(43)27-29-48(51)55(3,41-22-8-5-9-23-41)49-33-39-19-11-17-37(39)31-45(49)52/h4-14,16,19-23,25-33H,15,17-18,24H2,1-3H3/q+1
InChIKeyXFCONGQKVFWYLV-UHFFFAOYSA-N
XLogP9.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene?
The IUPAC name of 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene (CID 118136484) is 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene.
What is the SMILES notation for 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene?
The canonical SMILES for 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene is CN1c2cc3c(cc2P(c2ccccc2)c2ccc4c(c2N(C)c2c(ccc5c2C=CC5)[P+](C)(c2ccccc2)c2cc5c(cc21)CC=C5)CC=C4)CC=C3.
What is the InChIKey of 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene?
The InChIKey is XFCONGQKVFWYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N2P2/c1-52-44-30-36-16-10-18-38(36)32-47(44)54(40-20-6-4-7-21-40)46-28-26-34-14-12-24-42(34)50(46)53(2)51-43-25-13-15-35(43)27-29-48(51)55(3,41-22-8-5-9-23-41)49-33-39-19-11-17-37(39)31-45(49)52/h4-14,16,19-23,25-33H,15,17-18,24H2,1-3H3/q+1.
What are the key properties of 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene?
2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene has a molecular weight of 745.87 g/mol, XLogP of 9.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,22-trimethyl-12,32-diphenyl-2,22-diaza-32-phospha-12-phosphonianonacyclo[31.7.0.03,11.04,8.013,21.015,19.023,31.025,29.036,40]tetraconta-1(33),3(11),4(8),5,9,13(21),14,16,19,23(31),24,26,29,34,36(40),37-hexadecaene is sourced from PubChem (CID 118136484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).