17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene

C39H21N5 — CID 140799305

About 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene

17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene (PubChem CID 140799305) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene.

Molecular Properties

• Compound Name: 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
• PubChem CID: 140799305
• Molecular Formula: C39H21N5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.18
• IUPAC Name: 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
• SMILES: [C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ccccc23)cc1
• InChI: InChI=1S/C39H21N5/c1-40-24-20-18-23(19-21-24)36-27-12-2-6-14-31(27)41-39(42-36)44-33-16-8-4-11-26(33)30-22-29-25-10-3-7-15-32(25)43-34-17-9-5-13-28(34)35(37(29)43)38(30)44/h2-22H
• InChIKey: ARWBYEBUANTODQ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 39.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The IUPAC name of 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene (CID 140799305) is 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene.

What is the SMILES notation for 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The canonical SMILES for 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene is [C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ccccc23)cc1.

What is the InChIKey of 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The InChIKey is ARWBYEBUANTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5/c1-40-24-20-18-23(19-21-24)36-27-12-2-6-14-31(27)41-39(42-36)44-33-16-8-4-11-26(33)30-22-29-25-10-3-7-15-32(25)43-34-17-9-5-13-28(34)35(37(29)43)38(30)44/h2-22H.

What are the key properties of 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene has a molecular weight of 559.63 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene is sourced from PubChem (CID 140799305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).