N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine

C46H29FN2O — CID 121357360

IUPACN-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3c(c2)Oc2cccc4cccc-3c24)cc1
InChIInChI=1S/C46H29FN2O/c47-33-19-23-36(24-20-33)48(37-25-26-39-40-13-6-8-31-9-7-15-44(46(31)40)50-45(39)29-37)35-21-16-30(17-22-35)32-18-27-43-41(28-32)38-12-4-5-14-42(38)49(43)34-10-2-1-3-11-34/h1-29H
InChIKeyJDBZNYWJCRXAHY-UHFFFAOYSA-N
MW644.75 g/mol
LogP12.99
Rot. Bonds5

About N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine

N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine (PubChem CID 121357360) has the molecular formula C46H29FN2O and a molecular weight of 644.75 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
PubChem CID121357360
Molecular FormulaC46H29FN2O
Molecular Weight644.75 g/mol
Exact Mass644.23
IUPAC NameN-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3c(c2)Oc2cccc4cccc-3c24)cc1
InChIInChI=1S/C46H29FN2O/c47-33-19-23-36(24-20-33)48(37-25-26-39-40-13-6-8-31-9-7-15-44(46(31)40)50-45(39)29-37)35-21-16-30(17-22-35)32-18-27-43-41(28-32)38-12-4-5-14-42(38)49(43)34-10-2-1-3-11-34/h1-29H
InChIKeyJDBZNYWJCRXAHY-UHFFFAOYSA-N
XLogP12.99
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine?
The IUPAC name of N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine (CID 121357360) is N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine is Fc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3c(c2)Oc2cccc4cccc-3c24)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine?
The InChIKey is JDBZNYWJCRXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29FN2O/c47-33-19-23-36(24-20-33)48(37-25-26-39-40-13-6-8-31-9-7-15-44(46(31)40)50-45(39)29-37)35-21-16-30(17-22-35)32-18-27-43-41(28-32)38-12-4-5-14-42(38)49(43)34-10-2-1-3-11-34/h1-29H.
What are the key properties of N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine?
N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine has a molecular weight of 644.75 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine is sourced from PubChem (CID 121357360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).