N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine

C49H31NOS — CID 158282527

IUPACN-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
SMILESc1ccc(N(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)cc2)c2cc3c4ccccc4oc3c3sc4ccccc4c23)cc1
InChIInChI=1S/C49H31NOS/c1-3-15-32(16-4-1)49(41-23-11-7-19-36(41)37-20-8-12-24-42(37)49)33-27-29-35(30-28-33)50(34-17-5-2-6-18-34)43-31-40-38-21-9-13-25-44(38)51-47(40)48-46(43)39-22-10-14-26-45(39)52-48/h1-31H
InChIKeyIZEAAKZFKMRXME-UHFFFAOYSA-N
MW681.86 g/mol
LogP13.79
Rot. Bonds5

About N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine

N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine (PubChem CID 158282527) has the molecular formula C49H31NOS and a molecular weight of 681.86 g/mol. Its IUPAC name is N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
PubChem CID158282527
Molecular FormulaC49H31NOS
Molecular Weight681.86 g/mol
Exact Mass681.21
IUPAC NameN-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
SMILESc1ccc(N(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)cc2)c2cc3c4ccccc4oc3c3sc4ccccc4c23)cc1
InChIInChI=1S/C49H31NOS/c1-3-15-32(16-4-1)49(41-23-11-7-19-36(41)37-20-8-12-24-42(37)49)33-27-29-35(30-28-33)50(34-17-5-2-6-18-34)43-31-40-38-21-9-13-25-44(38)51-47(40)48-46(43)39-22-10-14-26-45(39)52-48/h1-31H
InChIKeyIZEAAKZFKMRXME-UHFFFAOYSA-N
XLogP13.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine with MolForge

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Related Compounds

N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]-N-phenyldibenzothiophen-4-amine;N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158832712
N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
CID 159799442
N-phenyl-N-[7-(9-phenylfluoren-9-yl)dibenzothiophen-1-yl]dibenzofuran-3-amine
CID 163626827
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-4-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-4-amine
CID 158701835
4-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 121381304
N-dibenzofuran-3-yl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzofuran-3-amine;N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzofuran-4-amine;N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-4-amine
CID 159394304
N-dibenzothiophen-2-yl-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-4-amine
CID 121424840
N-dibenzothiophen-4-yl-N-(9,9-diphenylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-3-amine
CID 169022269
N-dibenzothiophen-4-yl-6-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 169021968
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
CID 169022179
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-4-(2-phenylphenyl)aniline
CID 158195164
4-dibenzofuran-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-4-amine
CID 161095184

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The IUPAC name of N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine (CID 158282527) is N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine.
What is the SMILES notation for N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The canonical SMILES for N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine is c1ccc(N(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)cc2)c2cc3c4ccccc4oc3c3sc4ccccc4c23)cc1.
What is the InChIKey of N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The InChIKey is IZEAAKZFKMRXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NOS/c1-3-15-32(16-4-1)49(41-23-11-7-19-36(41)37-20-8-12-24-42(37)49)33-27-29-35(30-28-33)50(34-17-5-2-6-18-34)43-31-40-38-21-9-13-25-44(38)51-47(40)48-46(43)39-22-10-14-26-45(39)52-48/h1-31H.
What are the key properties of N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine has a molecular weight of 681.86 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine is sourced from PubChem (CID 158282527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).