14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

About 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123282) has the molecular formula C63H37N3O and a molecular weight of 852.01 g/mol. Its IUPAC name is 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name	14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID	129123282
Molecular Formula	C63H37N3O
Molecular Weight	852.01 g/mol
Exact Mass	851.29
IUPAC Name	14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILES	c1ccc2c(c1)cc(-c1cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)cc3)n1)c1ccccc12
InChI	InChI=1S/C63H37N3O/c1-3-15-44-42(13-1)35-54(48-19-7-5-17-46(44)48)57-37-58(55-36-43-14-2-4-16-45(43)47-18-6-8-20-49(47)55)66-63(65-57)41-31-27-39(28-32-41)38-25-29-40(30-26-38)61-53-34-33-51-50-21-10-12-24-59(50)67-62(51)60(53)52-22-9-11-23-56(52)64-61/h1-37H
InChIKey	OSHAJLAQFUCWNA-UHFFFAOYSA-N
XLogP	17.03
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123282) is 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc2c(c1)cc(-c1cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)cc3)n1)c1ccccc12.

What is the InChIKey of 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is OSHAJLAQFUCWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3O/c1-3-15-44-42(13-1)35-54(48-19-7-5-17-46(44)48)57-37-58(55-36-43-14-2-4-16-45(43)47-18-6-8-20-49(47)55)66-63(65-57)41-31-27-39(28-32-41)38-25-29-40(30-26-38)61-53-34-33-51-50-21-10-12-24-59(50)67-62(51)60(53)52-22-9-11-23-56(52)64-61/h1-37H.

What are the key properties of 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 852.01 g/mol, XLogP of 17.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).