12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine

C80H75N3O2 — CID 134172981

About 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine

12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine (PubChem CID 134172981) has the molecular formula C80H75N3O2 and a molecular weight of 1110.50 g/mol. Its IUPAC name is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine
• PubChem CID: 134172981
• Molecular Formula: C80H75N3O2
• Molecular Weight: 1110.50 g/mol
• Exact Mass: 1109.59
• IUPAC Name: 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine
• SMILES: C/C=C\C1=C(C)C2(c3ccc4cccnc4c31)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c(oc4ccccc43)c1-c1c2cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c2c1oc1ccccc12
• InChI: InChI=1S/C80H75N3O2/c1-15-21-58-48(2)80(61-44-27-49-22-20-45-81-73(49)68(58)61)62-46-64(82(54-36-28-50(29-37-54)76(3,4)5)55-38-30-51(31-39-55)77(6,7)8)69-59-23-16-18-25-66(59)84-74(69)71(62)72-63(80)47-65(70-60-24-17-19-26-67(60)85-75(70)72)83(56-40-32-52(33-41-56)78(9,10)11)57-42-34-53(35-43-57)79(12,13)14/h15-47H,1-14H3/b21-15-
• InChIKey: RFQHCNSOFWFGEX-QNGOZBTKSA-N
• XLogP: 22.84
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.50
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine?

The IUPAC name of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine (CID 134172981) is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine.

What is the SMILES notation for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine?

The canonical SMILES for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine is C/C=C\C1=C(C)C2(c3ccc4cccnc4c31)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c(oc4ccccc43)c1-c1c2cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c2c1oc1ccccc12.

What is the InChIKey of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine?

The InChIKey is RFQHCNSOFWFGEX-QNGOZBTKSA-N. The full InChI is InChI=1S/C80H75N3O2/c1-15-21-58-48(2)80(61-44-27-49-22-20-45-81-73(49)68(58)61)62-46-64(82(54-36-28-50(29-37-54)76(3,4)5)55-38-30-51(31-39-55)77(6,7)8)69-59-23-16-18-25-66(59)84-74(69)71(62)72-63(80)47-65(70-60-24-17-19-26-67(60)85-75(70)72)83(56-40-32-52(33-41-56)78(9,10)11)57-42-34-53(35-43-57)79(12,13)14/h15-47H,1-14H3/b21-15-.

What are the key properties of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine?

12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine has a molecular weight of 1110.50 g/mol, XLogP of 22.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine is sourced from PubChem (CID 134172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).