28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C61H48N4 — CID 166572035

IUPAC28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

SMILESCc1ccc(N(c2cc(C)ccc2C)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C)cc3)c3cc(C)cc(C)c3C)c3c4ccccc4n5c23)cc1

InChIInChI=1S/C61H48N4/c1-35-17-22-42(23-18-35)62(54-31-37(3)16-21-39(54)5)52-28-26-44-48-33-57-49(34-56(48)64-50-14-10-8-12-46(50)58(52)60(44)64)45-27-29-53(59-47-13-9-11-15-51(47)65(57)61(45)59)63(43-24-19-36(2)20-25-43)55-32-38(4)30-40(6)41(55)7/h8-34H,1-7H3

InChIKeyBGASWCPVWZZTGP-UHFFFAOYSA-N

MW837.08 g/mol

LogP17.09

Rot. Bonds6

About 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 166572035) has the molecular formula C61H48N4 and a molecular weight of 837.08 g/mol. Its IUPAC name is 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

Compound Name	28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
PubChem CID	166572035
Molecular Formula	C61H48N4
Molecular Weight	837.08 g/mol
Exact Mass	836.39
IUPAC Name	28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
SMILES	Cc1ccc(N(c2cc(C)ccc2C)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C)cc3)c3cc(C)cc(C)c3C)c3c4ccccc4n5c23)cc1
InChI	InChI=1S/C61H48N4/c1-35-17-22-42(23-18-35)62(54-31-37(3)16-21-39(54)5)52-28-26-44-48-33-57-49(34-56(48)64-50-14-10-8-12-46(50)58(52)60(44)64)45-27-29-53(59-47-13-9-11-15-51(47)65(57)61(45)59)63(43-24-19-36(2)20-25-43)55-32-38(4)30-40(6)41(55)7/h8-34H,1-7H3
InChIKey	BGASWCPVWZZTGP-UHFFFAOYSA-N
XLogP	17.09
TPSA	15.30 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 166572035) is 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is Cc1ccc(N(c2cc(C)ccc2C)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C)cc3)c3cc(C)cc(C)c3C)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is BGASWCPVWZZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N4/c1-35-17-22-42(23-18-35)62(54-31-37(3)16-21-39(54)5)52-28-26-44-48-33-57-49(34-56(48)64-50-14-10-8-12-46(50)58(52)60(44)64)45-27-29-53(59-47-13-9-11-15-51(47)65(57)61(45)59)63(43-24-19-36(2)20-25-43)55-32-38(4)30-40(6)41(55)7/h8-34H,1-7H3.

What are the key properties of 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

Where does this data come from?

All data for 28-N-(2,5-dimethylphenyl)-13-N,28-N-bis(4-methylphenyl)-13-N-(2,3,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 166572035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).