2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine

C₁₀₂H₅₄N₆O₃ — CID 166821221

About 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine

2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166821221) has the molecular formula C₁₀₂H₅₄N₆O₃ and a molecular weight of 1411.59 g/mol. Its IUPAC name is 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 166821221
• Molecular Formula: C₁₀₂H₅₄N₆O₃
• Molecular Weight: 1411.59 g/mol
• Exact Mass: 1410.43
• IUPAC Name: 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cc(-c3cccc4c3c3ccccc3c3ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6cccc7oc8ccccc8c67)c6c(n5)oc5ccccc56)c34)cc3c2oc2ccccc23)c2ccc3ccccc3c2n1
• InChI: InChI=1S/C102H54N6O3/c1-3-24-58-53-83-78(49-56(58)22-1)93-81(47-45-70-65-29-8-7-27-63(65)64-28-9-12-33-69(64)91(70)93)107(83)101-103-96-62-26-6-5-21-55(62)43-44-76(96)97(104-101)80-52-60(51-77-67-31-13-16-39-85(67)110-99(77)80)61-36-19-37-74-89(61)68-32-11-10-30-66(68)71-46-48-82-94(92(71)74)79-50-57-23-2-4-25-59(57)54-84(79)108(82)102-105-98(95-73-35-15-18-41-87(73)111-100(95)106-102)75-38-20-42-88-90(75)72-34-14-17-40-86(72)109-88/h1-54H
• InChIKey: KBKCRYMCWRUFLT-UHFFFAOYSA-N
• XLogP: 27.69
• TPSA: 100.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.59
LogP ≤ 5	27.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine (CID 166821221) is 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cc(-c3cccc4c3c3ccccc3c3ccc5c(c6cc7ccccc7cc6n5-c5nc(-c6cccc7oc8ccccc8c67)c6c(n5)oc5ccccc56)c34)cc3c2oc2ccccc23)c2ccc3ccccc3c2n1.

What is the InChIKey of 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is KBKCRYMCWRUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H54N6O3/c1-3-24-58-53-83-78(49-56(58)22-1)93-81(47-45-70-65-29-8-7-27-63(65)64-28-9-12-33-69(64)91(70)93)107(83)101-103-96-62-26-6-5-21-55(62)43-44-76(96)97(104-101)80-52-60(51-77-67-31-13-16-39-85(67)110-99(77)80)61-36-19-37-74-89(61)68-32-11-10-30-66(68)71-46-48-82-94(92(71)74)79-50-57-23-2-4-25-59(57)54-84(79)108(82)102-105-98(95-73-35-15-18-41-87(73)111-100(95)106-102)75-38-20-42-88-90(75)72-34-14-17-40-86(72)109-88/h1-54H.

What are the key properties of 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine?

2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1411.59 g/mol, XLogP of 27.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[25-[4-[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)benzo[h]quinazolin-4-yl]dibenzofuran-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-13-yl]-4-dibenzofuran-1-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166821221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166821221 — identifiers, structure, computed properties (public domain)

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