7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C74H76N4 — CID 167105058

About 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 167105058) has the molecular formula C74H76N4 and a molecular weight of 1021.45 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167105058
• Molecular Formula: C74H76N4
• Molecular Weight: 1021.45 g/mol
• Exact Mass: 1020.61
• IUPAC Name: 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)C1=CC(N(c2ccc(C(C)C)cc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)c3c4cccc(C(C)(C)C)c4n5c23)CC=C1
• InChI: InChI=1S/C74H76N4/c1-43(2)47-27-31-51(32-28-47)75(53-21-15-19-49(39-53)45(5)6)63-37-35-55-59-41-66-60(42-65(59)77-69-57(67(63)71(55)77)23-17-25-61(69)73(9,10)11)56-36-38-64(68-58-24-18-26-62(74(12,13)14)70(58)78(66)72(56)68)76(52-33-29-48(30-34-52)44(3)4)54-22-16-20-50(40-54)46(7)8/h15-21,23-46,54H,22H2,1-14H3
• InChIKey: HPOGHGHKQFDUQV-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.45
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 167105058) is 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is CC(C)C1=CC(N(c2ccc(C(C)C)cc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)c3c4cccc(C(C)(C)C)c4n5c23)CC=C1.

What is the InChIKey of 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is HPOGHGHKQFDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N4/c1-43(2)47-27-31-51(32-28-47)75(53-21-15-19-49(39-53)45(5)6)63-37-35-55-59-41-66-60(42-65(59)77-69-57(67(63)71(55)77)23-17-25-61(69)73(9,10)11)56-36-38-64(68-58-24-18-26-62(74(12,13)14)70(58)78(66)72(56)68)76(52-33-29-48(30-34-52)44(3)4)54-22-16-20-50(40-54)46(7)8/h15-21,23-46,54H,22H2,1-14H3.

What are the key properties of 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 1021.45 g/mol, XLogP of 21.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-ditert-butyl-13-N-(3-propan-2-ylcyclohexa-2,4-dien-1-yl)-28-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167105058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).