2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C144H76N12O — CID 138708879

About 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 138708879) has the molecular formula C144H76N12O and a molecular weight of 1990.27 g/mol. Its IUPAC name is 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 138708879
• Molecular Formula: C144H76N12O
• Molecular Weight: 1990.27 g/mol
• Exact Mass: 1988.63
• IUPAC Name: 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4cc5c6cc(-c7ccc8c(-c9nc(-n%10c%11c%12ccccc%12ccc%11c%11cc%12c%13cc(-c%14ccc%15ccc%16ccc(-c%17nc(-n%18c%19c%20ccccc%20ccc%19c%19cc%20c%21ccccc%21n%21c%22ccccc%22c(c%19%18)c%20%21)c%18ccccc%18n%17)cc%16c%15c%14)ccc%13n%13c%14ccccc%14c(c%11%10)c%12%13)c%10ccccc%10n9)cc9ccccc9c8c7)ccc6n6c7ccccc7c(c43)c56)nc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C144H76N12O/c1-2-29-82(30-3-1)128-139-129(103-42-18-25-49-124(103)157-139)148-144(147-128)156-132-92-35-11-6-28-79(92)58-65-97(132)112-76-114-108-71-86(61-67-123(108)153-121-48-24-17-41-102(121)127(135(114)153)138(112)156)84-59-62-93-106(69-84)89-32-8-7-31-87(89)72-115(93)141-146-117-44-20-13-38-99(117)143(150-141)155-131-91-34-10-5-27-78(91)57-64-96(131)111-75-113-107-70-85(60-66-122(107)152-120-47-23-16-40-101(120)126(134(113)152)137(111)155)83-54-52-80-50-51-81-53-55-88(73-105(81)104(80)68-83)140-145-116-43-19-12-37-98(116)142(149-140)154-130-90-33-9-4-26-77(90)56-63-95(130)110-74-109-94-36-14-21-45-118(94)151-119-46-22-15-39-100(119)125(133(109)151)136(110)154/h1-76H
• InChIKey: WEXDDZSRFYOIMM-UHFFFAOYSA-N
• XLogP: 37.41
• TPSA: 118.50 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.27
LogP ≤ 5	37.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 138708879) is 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4cc5c6cc(-c7ccc8c(-c9nc(-n%10c%11c%12ccccc%12ccc%11c%11cc%12c%13cc(-c%14ccc%15ccc%16ccc(-c%17nc(-n%18c%19c%20ccccc%20ccc%19c%19cc%20c%21ccccc%21n%21c%22ccccc%22c(c%19%18)c%20%21)c%18ccccc%18n%17)cc%16c%15c%14)ccc%13n%13c%14ccccc%14c(c%11%10)c%12%13)c%10ccccc%10n9)cc9ccccc9c8c7)ccc6n6c7ccccc7c(c43)c56)nc3c2oc2ccccc23)cc1.

What is the InChIKey of 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is WEXDDZSRFYOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H76N12O/c1-2-29-82(30-3-1)128-139-129(103-42-18-25-49-124(103)157-139)148-144(147-128)156-132-92-35-11-6-28-79(92)58-65-97(132)112-76-114-108-71-86(61-67-123(108)153-121-48-24-17-41-102(121)127(135(114)153)138(112)156)84-59-62-93-106(69-84)89-32-8-7-31-87(89)72-115(93)141-146-117-44-20-13-38-99(117)143(150-141)155-131-91-34-10-5-27-78(91)57-64-96(131)111-75-113-107-70-85(60-66-122(107)152-120-47-23-16-40-101(120)126(134(113)152)137(111)155)83-54-52-80-50-51-81-53-55-88(73-105(81)104(80)68-83)140-145-116-43-19-12-37-98(116)142(149-140)154-130-90-33-9-4-26-77(90)56-63-95(130)110-74-109-94-36-14-21-45-118(94)151-119-46-22-15-39-100(119)125(133(109)151)136(110)154/h1-76H.

What are the key properties of 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1990.27 g/mol, XLogP of 37.41, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[19-[10-[4-[19-[6-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 138708879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).