13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene

C37H40N6P2+2 — CID 118136639

IUPAC13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene
SMILESCC(C)[P+]1(C)c2cc3ncncc3cc2Nc2cc3cncnc3cc2[P+](C)(C(C)C)c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C37H40N6P2/c1-24(2)44(6)34-14-10-8-12-32(34)43(5)33-13-9-11-15-35(33)45(7,25(3)4)37-19-29-27(21-39-23-41-29)17-31(37)42-30-16-26-20-38-22-40-28(26)18-36(30)44/h8-25,42H,1-7H3/q+2
InChIKeyWRQSNDDCMVXBMT-UHFFFAOYSA-N
MW630.72 g/mol
LogP7.41
Rot. Bonds2

About 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene

13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene (PubChem CID 118136639) has the molecular formula C37H40N6P2+2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene.

Molecular Properties

Compound Name13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene
PubChem CID118136639
Molecular FormulaC37H40N6P2+2
Molecular Weight630.72 g/mol
Exact Mass630.28
IUPAC Name13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene
SMILESCC(C)[P+]1(C)c2cc3ncncc3cc2Nc2cc3cncnc3cc2[P+](C)(C(C)C)c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C37H40N6P2/c1-24(2)44(6)34-14-10-8-12-32(34)43(5)33-13-9-11-15-35(33)45(7,25(3)4)37-19-29-27(21-39-23-41-29)17-31(37)42-30-16-26-20-38-22-40-28(26)18-36(30)44/h8-25,42H,1-7H3/q+2
InChIKeyWRQSNDDCMVXBMT-UHFFFAOYSA-N
XLogP7.41
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene?
The IUPAC name of 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene (CID 118136639) is 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene.
What is the SMILES notation for 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene?
The canonical SMILES for 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene is CC(C)[P+]1(C)c2cc3ncncc3cc2Nc2cc3cncnc3cc2[P+](C)(C(C)C)c2ccccc2N(C)c2ccccc21.
What is the InChIKey of 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene?
The InChIKey is WRQSNDDCMVXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6P2/c1-24(2)44(6)34-14-10-8-12-32(34)43(5)33-13-9-11-15-35(33)45(7,25(3)4)37-19-29-27(21-39-23-41-29)17-31(37)42-30-16-26-20-38-22-40-28(26)18-36(30)44/h8-25,42H,1-7H3/q+2.
What are the key properties of 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene?
13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene has a molecular weight of 630.72 g/mol, XLogP of 7.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,20,27-trimethyl-13,27-di(propan-2-yl)-2,7,9,20,31,33-hexaza-13,27-diphosphoniaheptacyclo[26.8.0.03,12.05,10.014,19.021,26.030,35]hexatriaconta-1(28),3(12),4,6,8,10,14,16,18,21,23,25,29,31,33,35-hexadecaene is sourced from PubChem (CID 118136639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).