17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C50H31N — CID 90433565

IUPAC17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C50H31N/c1-2-13-32-28-36(25-24-31(32)12-1)48-42-21-8-6-19-40(42)47(41-20-7-9-22-43(41)48)35-15-11-14-33(29-35)34-26-27-46-45(30-34)49-39-18-5-3-16-37(39)38-17-4-10-23-44(38)50(49)51-46/h1-30,51H
InChIKeyKJWHWYZQAQEUAZ-UHFFFAOYSA-N
MW645.81 g/mol
LogP14.09
Rot. Bonds3

About 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 90433565) has the molecular formula C50H31N and a molecular weight of 645.81 g/mol. Its IUPAC name is 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID90433565
Molecular FormulaC50H31N
Molecular Weight645.81 g/mol
Exact Mass645.25
IUPAC Name17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C50H31N/c1-2-13-32-28-36(25-24-31(32)12-1)48-42-21-8-6-19-40(42)47(41-20-7-9-22-43(41)48)35-15-11-14-33(29-35)34-26-27-46-45(30-34)49-39-18-5-3-16-37(39)38-17-4-10-23-44(38)50(49)51-46/h1-30,51H
InChIKeyKJWHWYZQAQEUAZ-UHFFFAOYSA-N
XLogP14.09
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433601
17-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433634
18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433283
2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583027
18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 144703490
9-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 162700922
9-[3,5-bis[4-(3-phenylphenyl)phenyl]phenyl]-10-naphthalen-2-ylanthracene
CID 58965758
9-(3-naphthalen-2-ylphenyl)-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568868
9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene
CID 58151267
9-(4-naphthalen-2-ylphenyl)-10-[3-(3-phenylphenyl)phenyl]anthracene
CID 144568832
9-(7-naphthalen-2-ylnaphthalen-2-yl)-10-(3-naphthalen-2-ylphenyl)anthracene
CID 140927427
9-[3-(3,5-diphenylphenyl)phenyl]-10-[4-(3-naphthalen-2-ylphenyl)phenyl]anthracene
CID 59798540

Frequently Asked Questions

What is the IUPAC name of 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 90433565) is 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1cc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.
What is the InChIKey of 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is KJWHWYZQAQEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N/c1-2-13-32-28-36(25-24-31(32)12-1)48-42-21-8-6-19-40(42)47(41-20-7-9-22-43(41)48)35-15-11-14-33(29-35)34-26-27-46-45(30-34)49-39-18-5-3-16-37(39)38-17-4-10-23-44(38)50(49)51-46/h1-30,51H.
What are the key properties of 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 645.81 g/mol, XLogP of 14.09, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 90433565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).