N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine

C45H29NOS — CID 90263631

IUPACN-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
SMILESCc1cccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C45H29NOS/c1-28-12-9-17-32(24-28)46(39-23-11-22-37-36-21-10-20-33(44(36)47-45(37)39)29-13-3-2-4-14-29)40-27-42-43(35-19-8-7-18-34(35)40)38-25-30-15-5-6-16-31(30)26-41(38)48-42/h2-27H,1H3
InChIKeyGCFJFPPCPBWDDY-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.71
Rot. Bonds4

About N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine

N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine (PubChem CID 90263631) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
PubChem CID90263631
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC NameN-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
SMILESCc1cccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C45H29NOS/c1-28-12-9-17-32(24-28)46(39-23-11-22-37-36-21-10-20-33(44(36)47-45(37)39)29-13-3-2-4-14-29)40-27-42-43(35-19-8-7-18-34(35)40)38-25-30-15-5-6-16-31(30)26-41(38)48-42/h2-27H,1H3
InChIKeyGCFJFPPCPBWDDY-UHFFFAOYSA-N
XLogP13.71
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-phenyl-N-(3-phenylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
CID 90263632
6-phenyl-N-(3-phenylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263760
N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 167403092
4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263109
N-(2-methylphenyl)-N-(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine;N-(3-methylphenyl)-N-(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine;N-(4-methylphenyl)-N-(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine;N-(6-phenyldibenzofuran-4-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine;N-(6-phenyldibenzofuran-4-yl)-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine;N-(6-phenyldibenzofuran-4-yl)-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
CID 158461455
6-N,18-N-bis(2-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(3-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(4-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 160711272
4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 159788251
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
N-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 167397227
9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 161382791
9-N,23-N-diphenyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362515
N-(4-dibenzothiophen-3-ylphenyl)-N-(2-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167397552

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The IUPAC name of N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine (CID 90263631) is N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The canonical SMILES for N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine is Cc1cccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The InChIKey is GCFJFPPCPBWDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-28-12-9-17-32(24-28)46(39-23-11-22-37-36-21-10-20-33(44(36)47-45(37)39)29-13-3-2-4-14-29)40-27-42-43(35-19-8-7-18-34(35)40)38-25-30-15-5-6-16-31(30)26-41(38)48-42/h2-27H,1H3.
What are the key properties of N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine has a molecular weight of 631.80 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-6-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine is sourced from PubChem (CID 90263631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).