18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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

C46H30N4O — CID 164837271

About 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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 164837271) has the molecular formula C46H30N4O and a molecular weight of 654.77 g/mol. Its IUPAC name is 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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: 164837271
• Molecular Formula: C46H30N4O
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.24
• IUPAC Name: 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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)c2ccccc2Oc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccn4)c4c5ccccc5c5ccccc5c4n3)c21
• InChI: InChI=1S/C46H30N4O/c1-46(2)34-22-10-12-25-37(34)51-44-40(46)31-19-7-6-18-30(31)38-33-21-9-11-24-36(33)50(43(38)44)45-48-41-32-20-8-4-16-28(32)27-15-3-5-17-29(27)39(41)42(49-45)35-23-13-14-26-47-35/h3-26H,1-2H3
• InChIKey: NGJZILOPGATZEQ-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	11.68
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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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 164837271) is 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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)c2ccccc2Oc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccn4)c4c5ccccc5c5ccccc5c4n3)c21.

What is the InChIKey of 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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 NGJZILOPGATZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O/c1-46(2)34-22-10-12-25-37(34)51-44-40(46)31-19-7-6-18-30(31)38-33-21-9-11-24-36(33)50(43(38)44)45-48-41-32-20-8-4-16-28(32)27-15-3-5-17-29(27)39(41)42(49-45)35-23-13-14-26-47-35/h3-26H,1-2H3.

What are the key properties of 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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 654.77 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-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 164837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).