22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C50H29N3O — CID 126621743

IUPAC22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)48-47-37-17-6-4-14-34(37)35-15-5-7-18-38(35)49(47)52-50(51-48)53-42-20-10-8-16-36(42)41-28-33-26-27-45-46(40(33)29-43(41)53)39-19-9-11-21-44(39)54-45/h1-29H
InChIKeyLFZPKOMFPRHWHU-UHFFFAOYSA-N
MW687.80 g/mol
LogP13.42
Rot. Bonds3

About 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621743) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
PubChem CID126621743
Molecular FormulaC50H29N3O
Molecular Weight687.80 g/mol
Exact Mass687.23
IUPAC Name22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)48-47-37-17-6-4-14-34(37)35-15-5-7-18-38(35)49(47)52-50(51-48)53-42-20-10-8-16-36(42)41-28-33-26-27-45-46(40(33)29-43(41)53)39-19-9-11-21-44(39)54-45/h1-29H
InChIKeyLFZPKOMFPRHWHU-UHFFFAOYSA-N
XLogP13.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718603
5-carbazol-9-yl-7-phenyl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600868
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
24-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122605193
3-carbazol-9-yl-1-(4-phenylphenyl)-[1]benzofuro[3,2-f]quinazoline
CID 147334137
5-(4-naphtho[2,1-b][1]benzofuran-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 139361573
14-naphthalen-1-yl-24-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene;13-(9-phenylcarbazol-3-yl)-24-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
CID 158831452
16-[4-(3,5-diphenylphenyl)phenyl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122465837
22-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-19-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 126621816
3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 154595778
22-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621754
2-dibenzofuran-2-yl-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90129211

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621743) is 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cc2)cc1.
What is the InChIKey of 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is LFZPKOMFPRHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)48-47-37-17-6-4-14-34(37)35-15-5-7-18-38(35)49(47)52-50(51-48)53-42-20-10-8-16-36(42)41-28-33-26-27-45-46(40(33)29-43(41)53)39-19-9-11-21-44(39)54-45/h1-29H.
What are the key properties of 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 687.80 g/mol, XLogP of 13.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).