25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one

C136H81N11O3 — CID 146379812

About 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one

25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one (PubChem CID 146379812) has the molecular formula C136H81N11O3 and a molecular weight of 1917.22 g/mol. Its IUPAC name is 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one.

Molecular Properties

• Compound Name: 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one
• PubChem CID: 146379812
• Molecular Formula: C136H81N11O3
• Molecular Weight: 1917.22 g/mol
• Exact Mass: 1915.65
• IUPAC Name: 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc(-c5cccc(-c6ccc(-c7cc(-c8ccc9c%10ccc(-c%11cc(-c%12ccccc%12)nc(-c%12cccc(-c%13ccc(-c%14cc(-c%15ccc%16c%17ccc(-c%18cc(-c%19ccccn%19)nc(-c%19ccccn%19)c%18)c%18c%19ccccc%19c(=O)n(c%16c%15)c%17%18)cc(-c%15ccccn%15)n%14)nc%13)c%12)c%11)cc%10n%10c(=O)c%11ccccc%11c8c9%10)cc(-c8ccccc8)n7)cc6)c5)cc5c6ccccc6c(=O)n(c3cc21)c54
• InChI: InChI=1S/C136H81N11O3/c1-136(2)111-40-16-15-34-97(111)107-75-108-110-64-89(63-109-96-33-9-12-37-104(96)133(148)145(130(109)110)127(108)76-112(107)136)84-31-23-29-82(61-84)78-44-46-81(47-45-78)119-70-92(69-118(141-119)80-27-7-4-8-28-80)94-53-55-102-98-51-48-85(73-125(98)146-131(102)128(94)100-35-10-13-38-105(100)134(146)149)90-65-117(79-25-5-3-6-26-79)142-120(66-90)87-32-24-30-83(62-87)88-50-57-116(140-77-88)122-68-91(67-121(143-122)113-41-17-20-58-137-113)86-49-52-99-103-56-54-95(129-101-36-11-14-39-106(101)135(150)147(132(103)129)126(99)74-86)93-71-123(114-42-18-21-59-138-114)144-124(72-93)115-43-19-22-60-139-115/h3-77H,1-2H3
• InChIKey: SWGNBKDJCDJMKW-UHFFFAOYSA-N
• XLogP: 31.69
• TPSA: 167.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.22
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one?

The IUPAC name of 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one (CID 146379812) is 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one.

What is the SMILES notation for 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one?

The canonical SMILES for 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one is CC1(C)c2ccccc2-c2cc3c4cc(-c5cccc(-c6ccc(-c7cc(-c8ccc9c%10ccc(-c%11cc(-c%12ccccc%12)nc(-c%12cccc(-c%13ccc(-c%14cc(-c%15ccc%16c%17ccc(-c%18cc(-c%19ccccn%19)nc(-c%19ccccn%19)c%18)c%18c%19ccccc%19c(=O)n(c%16c%15)c%17%18)cc(-c%15ccccn%15)n%14)nc%13)c%12)c%11)cc%10n%10c(=O)c%11ccccc%11c8c9%10)cc(-c8ccccc8)n7)cc6)c5)cc5c6ccccc6c(=O)n(c3cc21)c54.

What is the InChIKey of 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one?

The InChIKey is SWGNBKDJCDJMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H81N11O3/c1-136(2)111-40-16-15-34-97(111)107-75-108-110-64-89(63-109-96-33-9-12-37-104(96)133(148)145(130(109)110)127(108)76-112(107)136)84-31-23-29-82(61-84)78-44-46-81(47-45-78)119-70-92(69-118(141-119)80-27-7-4-8-28-80)94-53-55-102-98-51-48-85(73-125(98)146-131(102)128(94)100-35-10-13-38-105(100)134(146)149)90-65-117(79-25-5-3-6-26-79)142-120(66-90)87-32-24-30-83(62-87)88-50-57-116(140-77-88)122-68-91(67-121(143-122)113-41-17-20-58-137-113)86-49-52-99-103-56-54-95(129-101-36-11-14-39-106(101)135(150)147(132(103)129)126(99)74-86)93-71-123(114-42-18-21-59-138-114)144-124(72-93)115-43-19-22-60-139-115/h3-77H,1-2H3.

What are the key properties of 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one?

25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one has a molecular weight of 1917.22 g/mol, XLogP of 31.69, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[3-[4-[4-[4-[2-[3-[6-[4-[11-(2,6-dipyridin-2-yl-4-pyridinyl)-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl]-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]-6-phenyl-4-pyridinyl]-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-11-yl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-11,11-dimethyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2,4(12),5,7,9,13,17,19,21,23(27),24-dodecaen-16-one is sourced from PubChem (CID 146379812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).