9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C101H62N8 — CID 134370548

About 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134370548) has the molecular formula C101H62N8 and a molecular weight of 1387.66 g/mol. Its IUPAC name is 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• PubChem CID: 134370548
• Molecular Formula: C101H62N8
• Molecular Weight: 1387.66 g/mol
• Exact Mass: 1386.51
• IUPAC Name: 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• SMILES: C=Cc1c(/C=C\C)c2c3c4cccc(-c5ccc6nc(-n7c8ccccc8c8c9c%10ccccc%10c%10ccccc%10c9c9c%10ccccc%10n(-c%10ccccc%10)c9c87)cc(-c7ccccc7)c6n5)c4c4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c2n1-c1cc(-c2ccccc2)c2ccncc2n1
• InChI: InChI=1S/C101H62N8/c1-3-30-72-82(4-2)108(86-57-77(60-31-9-5-10-32-60)66-55-56-102-59-81(66)104-86)100-93(72)92-76-49-29-48-71(88(76)69-43-21-22-44-70(69)91(92)95-74-46-24-27-51-84(74)106(98(95)100)62-35-13-7-14-36-62)79-53-54-80-97(105-79)78(61-33-11-6-12-34-61)58-87(103-80)109-85-52-28-25-47-75(85)96-90-68-42-20-18-40-65(68)64-39-17-19-41-67(64)89(90)94-73-45-23-26-50-83(73)107(99(94)101(96)109)63-37-15-8-16-38-63/h3-59H,2H2,1H3/b30-3-
• InChIKey: KWMPVEBKWHREAL-QDOXQRIPSA-N
• XLogP: 26.40
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.66
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The IUPAC name of 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134370548) is 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

What is the SMILES notation for 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The canonical SMILES for 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is C=Cc1c(/C=C\C)c2c3c4cccc(-c5ccc6nc(-n7c8ccccc8c8c9c%10ccccc%10c%10ccccc%10c9c9c%10ccccc%10n(-c%10ccccc%10)c9c87)cc(-c7ccccc7)c6n5)c4c4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c2n1-c1cc(-c2ccccc2)c2ccncc2n1.

What is the InChIKey of 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The InChIKey is KWMPVEBKWHREAL-QDOXQRIPSA-N. The full InChI is InChI=1S/C101H62N8/c1-3-30-72-82(4-2)108(86-57-77(60-31-9-5-10-32-60)66-55-56-102-59-81(66)104-86)100-93(72)92-76-49-29-48-71(88(76)69-43-21-22-44-70(69)91(92)95-74-46-24-27-51-84(74)106(98(95)100)62-35-13-7-14-36-62)79-53-54-80-97(105-79)78(61-33-11-6-12-34-61)58-87(103-80)109-85-52-28-25-47-75(85)96-90-68-42-20-18-40-65(68)64-39-17-19-41-67(64)89(90)94-73-45-23-26-50-83(73)107(99(94)101(96)109)63-37-15-8-16-38-63/h3-59H,2H2,1H3/b30-3-.

What are the key properties of 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 1387.66 g/mol, XLogP of 26.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[13-ethenyl-9-phenyl-12-(4-phenyl-1,7-naphthyridin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1,3,5,7,10,13,15,17(22),18,20,23,25,27-tridecaen-21-yl]-4-phenyl-1,5-naphthyridin-2-yl]-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134370548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).