2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C153H87N9O2S3 — CID 163652847

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 163652847) has the molecular formula C153H87N9O2S3 and a molecular weight of 2179.64 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 163652847
• Molecular Formula: C153H87N9O2S3
• Molecular Weight: 2179.64 g/mol
• Exact Mass: 2177.61
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)nc21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4ccc5sc6ccccc6c5c4)c4c(n3)oc3ccccc34)c21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c4n3)c21
• InChI: InChI=1S/C53H33N3S.2C50H27N3OS/c1-53(2)42-21-11-9-20-39(42)48-49(31-24-28-45-41(29-31)36-18-10-12-22-44(36)57-45)54-52(55-51(48)53)56-43-27-26-38-35-17-6-5-15-33(35)34-16-7-8-19-37(34)46(38)47(43)40-25-23-30-13-3-4-14-32(30)50(40)56;1-2-12-30-28(11-1)21-23-38-45-40(25-24-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)45)53(48(30)38)50-51-47(46-37-18-7-9-19-41(37)54-49(46)52-50)29-22-26-43-39(27-29)34-16-8-10-20-42(34)55-43;1-2-12-30-28(11-1)21-23-38-45-40(25-24-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)45)53(48(30)38)50-51-46(49-47(52-50)37-18-7-9-19-41(37)54-49)29-22-26-43-39(27-29)34-16-8-10-20-42(34)55-43/h3-29H,1-2H3;2*1-27H
• InChIKey: INRWDZDAUKXLRN-UHFFFAOYSA-N
• XLogP: 42.77
• TPSA: 118.41 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.64
LogP ≤ 5	42.77
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 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 163652847) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)nc21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4ccc5sc6ccccc6c5c4)c4c(n3)oc3ccccc34)c21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c4n3)c21.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is INRWDZDAUKXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S.2C50H27N3OS/c1-53(2)42-21-11-9-20-39(42)48-49(31-24-28-45-41(29-31)36-18-10-12-22-44(36)57-45)54-52(55-51(48)53)56-43-27-26-38-35-17-6-5-15-33(35)34-16-7-8-19-37(34)46(38)47(43)40-25-23-30-13-3-4-14-32(30)50(40)56;1-2-12-30-28(11-1)21-23-38-45-40(25-24-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)45)53(48(30)38)50-51-47(46-37-18-7-9-19-41(37)54-49(46)52-50)29-22-26-43-39(27-29)34-16-8-10-20-42(34)55-43;1-2-12-30-28(11-1)21-23-38-45-40(25-24-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)45)53(48(30)38)50-51-46(49-47(52-50)37-18-7-9-19-41(37)54-49)29-22-26-43-39(27-29)34-16-8-10-20-42(34)55-43/h3-29H,1-2H3;2*1-27H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 2179.64 g/mol, XLogP of 42.77, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;13-(4-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 163652847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).