12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C₆₆H₄₄N₄O — CID 155042921

About 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155042921) has the molecular formula C₆₆H₄₄N₄O and a molecular weight of 909.11 g/mol. Its IUPAC name is 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 155042921
• Molecular Formula: C₆₆H₄₄N₄O
• Molecular Weight: 909.11 g/mol
• Exact Mass: 908.35
• IUPAC Name: 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CCC1C(c2ccc3ccccc3c2)=NC(c2c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)ccc3c2oc2ccccc23)=NC1c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C66H44N4O/c1-2-49-63(46-29-28-40-16-6-7-17-41(40)34-46)67-66(68-64(49)47-30-32-57-53(37-47)50-24-12-14-26-56(50)69(57)48-22-4-3-5-23-48)62-58(33-31-52-51-25-13-15-27-61(51)71-65(52)62)70-59-38-44-20-10-8-18-42(44)35-54(59)55-36-43-19-9-11-21-45(43)39-60(55)70/h3-39,49,64H,2H2,1H3
• InChIKey: KNQDMZWDSWTCSL-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 47.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.11
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155042921) is 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CCC1C(c2ccc3ccccc3c2)=NC(c2c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)ccc3c2oc2ccccc23)=NC1c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is KNQDMZWDSWTCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4O/c1-2-49-63(46-29-28-40-16-6-7-17-41(40)34-46)67-66(68-64(49)47-30-32-57-53(37-47)50-24-12-14-26-56(50)69(57)48-22-4-3-5-23-48)62-58(33-31-52-51-25-13-15-27-61(51)71-65(52)62)70-59-38-44-20-10-8-18-42(44)35-54(59)55-36-43-19-9-11-21-45(43)39-60(55)70/h3-39,49,64H,2H2,1H3.

What are the key properties of 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 909.11 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155042921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155042921 — identifiers, structure, computed properties (public domain)

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