2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

C135H77N9OS — CID 166821219

About 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166821219) has the molecular formula C135H77N9OS and a molecular weight of 1873.23 g/mol. Its IUPAC name is 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 166821219
• Molecular Formula: C135H77N9OS
• Molecular Weight: 1873.23 g/mol
• Exact Mass: 1871.60
• IUPAC Name: 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3c3ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6ccccc6)c6c(n5)oc5ccc(-c7ccc8c(c7)c7ccccc7c7ccc9c(c%10cc%11ccccc%11cc%10n9-c9nc(-c%10ccccc%10)c%10c(n9)sc9ccccc9%10)c78)cc56)c34)cc2-c2c(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc21
• InChI: InChI=1S/C135H77N9OS/c1-135(2)108-59-52-85(66-103(108)123-126(74-28-6-3-7-29-74)136-132(139-129(123)135)142-109-60-56-95-89-42-19-18-40-87(89)88-41-24-25-47-94(88)117(95)120(109)104-67-77-34-12-15-37-80(77)71-112(104)142)83-50-54-98-101(64-83)92-45-22-20-43-90(92)96-57-61-110-121(118(96)98)105-68-78-35-13-16-38-81(78)72-113(105)143(110)133-137-127(75-30-8-4-9-31-75)124-107-70-86(53-63-115(107)145-130(124)140-133)84-51-55-99-102(65-84)93-46-23-21-44-91(93)97-58-62-111-122(119(97)99)106-69-79-36-14-17-39-82(79)73-114(106)144(111)134-138-128(76-32-10-5-11-33-76)125-100-48-26-27-49-116(100)146-131(125)141-134/h3-73H,1-2H3
• InChIKey: FLSMEPVWWUHOTR-UHFFFAOYSA-N
• XLogP: 36.09
• TPSA: 105.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.23
LogP ≤ 5	36.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 166821219) is 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3c3ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6ccccc6)c6c(n5)oc5ccc(-c7ccc8c(c7)c7ccccc7c7ccc9c(c%10cc%11ccccc%11cc%10n9-c9nc(-c%10ccccc%10)c%10c(n9)sc9ccccc9%10)c78)cc56)c34)cc2-c2c(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc21.

What is the InChIKey of 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is FLSMEPVWWUHOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H77N9OS/c1-135(2)108-59-52-85(66-103(108)123-126(74-28-6-3-7-29-74)136-132(139-129(123)135)142-109-60-56-95-89-42-19-18-40-87(89)88-41-24-25-47-94(88)117(95)120(109)104-67-77-34-12-15-37-80(77)71-112(104)142)83-50-54-98-101(64-83)92-45-22-20-43-90(92)96-57-61-110-121(118(96)98)105-68-78-35-13-16-38-81(78)72-113(105)143(110)133-137-127(75-30-8-4-9-31-75)124-107-70-86(53-63-115(107)145-130(124)140-133)84-51-55-99-102(65-84)93-46-23-21-44-91(93)97-58-62-111-122(119(97)99)106-69-79-36-14-17-39-82(79)73-114(106)144(111)134-138-128(76-32-10-5-11-33-76)125-100-48-26-27-49-116(100)146-131(125)141-134/h3-73H,1-2H3.

What are the key properties of 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1873.23 g/mol, XLogP of 36.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166821219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).