9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine

C60H46N4 — CID 167347206

IUPAC9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c4c2Cc2ccccc2N4c2cc4c(cc2C3)N2c3ccccc3Cc3c(N(c5ccccc5)c5cccc(C)c5)ccc(c32)C4)c1
InChIInChI=1S/C60H46N4/c1-39-15-13-23-49(31-39)61(47-19-5-3-6-20-47)55-29-27-43-33-45-38-58-46(37-57(45)63-53-25-11-9-17-41(53)35-51(55)59(43)63)34-44-28-30-56(52-36-42-18-10-12-26-54(42)64(58)60(44)52)62(48-21-7-4-8-22-48)50-24-14-16-40(2)32-50/h3-32,37-38H,33-36H2,1-2H3
InChIKeyQCSBSHXCQYSABR-UHFFFAOYSA-N
MW823.06 g/mol
LogP15.80
Rot. Bonds6

About 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine

9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine (PubChem CID 167347206) has the molecular formula C60H46N4 and a molecular weight of 823.06 g/mol. Its IUPAC name is 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine.

Molecular Properties

Compound Name9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine
PubChem CID167347206
Molecular FormulaC60H46N4
Molecular Weight823.06 g/mol
Exact Mass822.37
IUPAC Name9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c4c2Cc2ccccc2N4c2cc4c(cc2C3)N2c3ccccc3Cc3c(N(c5ccccc5)c5cccc(C)c5)ccc(c32)C4)c1
InChIInChI=1S/C60H46N4/c1-39-15-13-23-49(31-39)61(47-19-5-3-6-20-47)55-29-27-43-33-45-38-58-46(37-57(45)63-53-25-11-9-17-41(53)35-51(55)59(43)63)34-44-28-30-56(52-36-42-18-10-12-26-54(42)64(58)60(44)52)62(48-21-7-4-8-22-48)50-24-14-16-40(2)32-50/h3-32,37-38H,33-36H2,1-2H3
InChIKeyQCSBSHXCQYSABR-UHFFFAOYSA-N
XLogP15.80
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine?
The IUPAC name of 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine (CID 167347206) is 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine.
What is the SMILES notation for 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine?
The canonical SMILES for 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine is Cc1cccc(N(c2ccccc2)c2ccc3c4c2Cc2ccccc2N4c2cc4c(cc2C3)N2c3ccccc3Cc3c(N(c5ccccc5)c5cccc(C)c5)ccc(c32)C4)c1.
What is the InChIKey of 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine?
The InChIKey is QCSBSHXCQYSABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4/c1-39-15-13-23-49(31-39)61(47-19-5-3-6-20-47)55-29-27-43-33-45-38-58-46(37-57(45)63-53-25-11-9-17-41(53)35-51(55)59(43)63)34-44-28-30-56(52-36-42-18-10-12-26-54(42)64(58)60(44)52)62(48-21-7-4-8-22-48)50-24-14-16-40(2)32-50/h3-32,37-38H,33-36H2,1-2H3.
What are the key properties of 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine?
9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine has a molecular weight of 823.06 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,26-N-bis(3-methylphenyl)-9-N,26-N-diphenyl-1,18-diazanonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6(36),7,9,12,14,16,19,23(35),24,26,29,31,33-pentadecaene-9,26-diamine is sourced from PubChem (CID 167347206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).