2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile

C53H29N5O — CID 155158891

About 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 155158891) has the molecular formula C53H29N5O and a molecular weight of 751.85 g/mol. Its IUPAC name is 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
• PubChem CID: 155158891
• Molecular Formula: C53H29N5O
• Molecular Weight: 751.85 g/mol
• Exact Mass: 751.24
• IUPAC Name: 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c3ccc3c5cccc6c7ccccc7n(c65)c34)c3c2oc2ccccc23)nc1-c1ccccc1
• InChI: InChI=1S/C53H29N5O/c54-30-40-48(31-14-3-1-4-15-31)55-53(56-49(40)32-16-5-2-6-17-32)39-27-29-44(47-38-20-9-12-25-45(38)59-52(39)47)57-42-24-11-8-19-37(42)46-43(57)28-26-36-35-22-13-21-34-33-18-7-10-23-41(33)58(50(34)35)51(36)46/h1-29H
• InChIKey: WZPDLBCGACKHET-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 72.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 155158891) is 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c3ccc3c5cccc6c7ccccc7n(c65)c34)c3c2oc2ccccc23)nc1-c1ccccc1.

What is the InChIKey of 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The InChIKey is WZPDLBCGACKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N5O/c54-30-40-48(31-14-3-1-4-15-31)55-53(56-49(40)32-16-5-2-6-17-32)39-27-29-44(47-38-20-9-12-25-45(38)59-52(39)47)57-42-24-11-8-19-37(42)46-43(57)28-26-36-35-22-13-21-34-33-18-7-10-23-41(33)58(50(34)35)51(36)46/h1-29H.

What are the key properties of 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 751.85 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155158891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).