8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene

C41H27NO — CID 170249394

IUPAC8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene
SMILESC1=Cc2c3n(c4ccc(-c5ccc(-c6ccccc6-c6ccccc6)cc5)cc24)-c2cccc4c2C2=C(C=CC23C1)CO4
InChIInChI=1S/C41H27NO/c1-2-8-27(9-3-1)31-10-4-5-11-32(31)28-17-15-26(16-18-28)29-19-20-35-34(24-29)33-12-7-22-41-23-21-30-25-43-37-14-6-13-36(38(37)39(30)41)42(35)40(33)41/h1-21,23-24H,22,25H2
InChIKeyLPQXJIXQCWDUHH-UHFFFAOYSA-N
MW549.67 g/mol
LogP10.02
Rot. Bonds3

About 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene

8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene (PubChem CID 170249394) has the molecular formula C41H27NO and a molecular weight of 549.67 g/mol. Its IUPAC name is 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene.

Molecular Properties

Compound Name8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene
PubChem CID170249394
Molecular FormulaC41H27NO
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene
SMILESC1=Cc2c3n(c4ccc(-c5ccc(-c6ccccc6-c6ccccc6)cc5)cc24)-c2cccc4c2C2=C(C=CC23C1)CO4
InChIInChI=1S/C41H27NO/c1-2-8-27(9-3-1)31-10-4-5-11-32(31)28-17-15-26(16-18-28)29-19-20-35-34(24-29)33-12-7-22-41-23-21-30-25-43-37-14-6-13-36(38(37)39(30)41)42(35)40(33)41/h1-21,23-24H,22,25H2
InChIKeyLPQXJIXQCWDUHH-UHFFFAOYSA-N
XLogP10.02
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene?
The IUPAC name of 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene (CID 170249394) is 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene.
What is the SMILES notation for 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene?
The canonical SMILES for 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene is C1=Cc2c3n(c4ccc(-c5ccc(-c6ccccc6-c6ccccc6)cc5)cc24)-c2cccc4c2C2=C(C=CC23C1)CO4.
What is the InChIKey of 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene?
The InChIKey is LPQXJIXQCWDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NO/c1-2-8-27(9-3-1)31-10-4-5-11-32(31)28-17-15-26(16-18-28)29-19-20-35-34(24-29)33-12-7-22-41-23-21-30-25-43-37-14-6-13-36(38(37)39(30)41)42(35)40(33)41/h1-21,23-24H,22,25H2.
What are the key properties of 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene?
8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene has a molecular weight of 549.67 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-phenylphenyl)phenyl]-18-oxa-12-azaheptacyclo[11.9.2.11,5.06,11.017,24.020,23.012,25]pentacosa-3,5(25),6(11),7,9,13(24),14,16,20(23),21-decaene is sourced from PubChem (CID 170249394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).