2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

C148H82N10O — CID 166821228

About 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166821228) has the molecular formula C148H82N10O and a molecular weight of 2016.35 g/mol. Its IUPAC name is 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 166821228
• Molecular Formula: C148H82N10O
• Molecular Weight: 2016.35 g/mol
• Exact Mass: 2014.67
• IUPAC Name: 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc3c2c(-c2ccc4c(c2)c2ccccc2c2ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6ccccc6)c6c(ccc7cc(-c8cccc9c8c8ccccc8c8ccc%10c(c89)c8c9ccccc9ccc8n%10-c8nc(-c9cccc%10c9c9ccccc9n%10-c9ccccc9)c9oc%10ccccc%10c9n8)ccc76)n5)c24)cc2ccccc23)cc1
• InChI: InChI=1S/C148H82N10O/c1-4-33-84(34-5-1)140-134-97-66-62-91(96-56-30-57-113-129(96)105-52-24-23-51-104(105)109-70-75-125-139(133(109)113)135-95-44-16-14-32-83(95)65-72-122(135)156(125)148-153-143-112-55-27-29-61-128(112)159-145(143)144(154-148)114-58-31-60-121-130(114)111-54-26-28-59-120(111)155(121)94-42-8-3-9-43-94)76-92(97)64-71-119(134)149-146(150-140)157-123-73-69-108-102-49-20-21-50-103(102)116-80-93(63-67-110(116)132(108)137(123)117-77-86-37-10-12-39-88(86)81-126(117)157)115-79-90-41-15-17-45-98(90)142-138(115)141(85-35-6-2-7-36-85)151-147(152-142)158-124-74-68-107-101-48-19-18-46-99(101)100-47-22-25-53-106(100)131(107)136(124)118-78-87-38-11-13-40-89(87)82-127(118)158/h1-82H
• InChIKey: DDNVIMVJAYYMIC-UHFFFAOYSA-N
• XLogP: 39.13
• TPSA: 110.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.35
LogP ≤ 5	39.13
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-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 166821228) is 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc3c2c(-c2ccc4c(c2)c2ccccc2c2ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6ccccc6)c6c(ccc7cc(-c8cccc9c8c8ccccc8c8ccc%10c(c89)c8c9ccccc9ccc8n%10-c8nc(-c9cccc%10c9c9ccccc9n%10-c9ccccc9)c9oc%10ccccc%10c9n8)ccc76)n5)c24)cc2ccccc23)cc1.

What is the InChIKey of 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is DDNVIMVJAYYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H82N10O/c1-4-33-84(34-5-1)140-134-97-66-62-91(96-56-30-57-113-129(96)105-52-24-23-51-104(105)109-70-75-125-139(133(109)113)135-95-44-16-14-32-83(95)65-72-122(135)156(125)148-153-143-112-55-27-29-61-128(112)159-145(143)144(154-148)114-58-31-60-121-130(114)111-54-26-28-59-120(111)155(121)94-42-8-3-9-43-94)76-92(97)64-71-119(134)149-146(150-140)157-123-73-69-108-102-49-20-21-50-103(102)116-80-93(63-67-110(116)132(108)137(123)117-77-86-37-10-12-39-88(86)81-126(117)157)115-79-90-41-15-17-45-98(90)142-138(115)141(85-35-6-2-7-36-85)151-147(152-142)158-124-74-68-107-101-48-19-18-46-99(101)100-47-22-25-53-106(100)131(107)136(124)118-78-87-38-11-13-40-89(87)82-127(118)158/h1-82H.

What are the key properties of 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?

2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 2016.35 g/mol, XLogP of 39.13, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[25-[3-[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)-4-phenylbenzo[h]quinazolin-5-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]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166821228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).