N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine

C49H34N2OS — CID 167072153

IUPACN-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c(s4)c4cccc6c7ccccc7n5c64)cc3)c3cccc4c3C3C=CC=CC3O4)cc21
InChIInChI=1S/C49H34N2OS/c1-49(2)38-16-6-3-11-32(38)33-26-25-31(27-39(33)49)50(41-18-10-20-44-46(41)36-13-5-8-19-43(36)52-44)30-23-21-29(22-24-30)45-28-42-48(53-45)37-15-9-14-35-34-12-4-7-17-40(34)51(42)47(35)37/h3-28,36,43H,1-2H3
InChIKeyWOFBBXHSEWITBV-UHFFFAOYSA-N
MW698.89 g/mol
LogP13.31
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine

N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine (PubChem CID 167072153) has the molecular formula C49H34N2OS and a molecular weight of 698.89 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine
PubChem CID167072153
Molecular FormulaC49H34N2OS
Molecular Weight698.89 g/mol
Exact Mass698.24
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c(s4)c4cccc6c7ccccc7n5c64)cc3)c3cccc4c3C3C=CC=CC3O4)cc21
InChIInChI=1S/C49H34N2OS/c1-49(2)38-16-6-3-11-32(38)33-26-25-31(27-39(33)49)50(41-18-10-20-44-46(41)36-13-5-8-19-43(36)52-44)30-23-21-29(22-24-30)45-28-42-48(53-45)37-15-9-14-35-34-12-4-7-17-40(34)51(42)47(35)37/h3-28,36,43H,1-2H3
InChIKeyWOFBBXHSEWITBV-UHFFFAOYSA-N
XLogP13.31
TPSA16.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine (CID 167072153) is N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c(s4)c4cccc6c7ccccc7n5c64)cc3)c3cccc4c3C3C=CC=CC3O4)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine?
The InChIKey is WOFBBXHSEWITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2OS/c1-49(2)38-16-6-3-11-32(38)33-26-25-31(27-39(33)49)50(41-18-10-20-44-46(41)36-13-5-8-19-43(36)52-44)30-23-21-29(22-24-30)45-28-42-48(53-45)37-15-9-14-35-34-12-4-7-17-40(34)51(42)47(35)37/h3-28,36,43H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine?
N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine has a molecular weight of 698.89 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine is sourced from PubChem (CID 167072153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).