18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C42H28N4O — CID 164837255

About 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837255) has the molecular formula C42H28N4O and a molecular weight of 604.71 g/mol. Its IUPAC name is 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• PubChem CID: 164837255
• Molecular Formula: C42H28N4O
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2N(c2nc(-c3ccncc3)c3c(ccc4ccccc43)n2)c2c1c1ccccc1c1c2oc2ccccc21
• InChI: InChI=1S/C42H28N4O/c1-42(2)31-16-8-9-17-33(31)46(39-37(42)29-14-6-5-13-28(29)35-30-15-7-10-18-34(30)47-40(35)39)41-44-32-20-19-25-11-3-4-12-27(25)36(32)38(45-41)26-21-23-43-24-22-26/h3-24H,1-2H3
• InChIKey: XZTDGSWQBRYCGD-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The IUPAC name of 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837255) is 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The canonical SMILES for 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2nc(-c3ccncc3)c3c(ccc4ccccc43)n2)c2c1c1ccccc1c1c2oc2ccccc21.

What is the InChIKey of 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The InChIKey is XZTDGSWQBRYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O/c1-42(2)31-16-8-9-17-33(31)46(39-37(42)29-14-6-5-13-28(29)35-30-15-7-10-18-34(30)47-40(35)39)41-44-32-20-19-25-11-3-4-12-27(25)36(32)38(45-41)26-21-23-43-24-22-26/h3-24H,1-2H3.

What are the key properties of 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 604.71 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).