N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

C55H39NOS — CID 167132746

IUPACN-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESC1=CCC(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccccc4C4=CCCC=C4)c4cc5c6ccccc6oc5c5c4sc4ccccc45)cc32)C=C1
InChIInChI=1S/C55H39NOS/c1-4-18-36(19-5-1)40-24-11-15-29-48(40)56(49-35-45-43-26-12-16-30-50(43)57-53(45)52-44-27-13-17-31-51(44)58-54(49)52)39-32-33-42-41-25-10-14-28-46(41)55(47(42)34-39,37-20-6-2-7-21-37)38-22-8-3-9-23-38/h2-4,6-22,24-35,38H,1,5,23H2
InChIKeyXNMJPFKCBIGPQG-UHFFFAOYSA-N
MW761.99 g/mol
LogP15.60
Rot. Bonds6

About N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (PubChem CID 167132746) has the molecular formula C55H39NOS and a molecular weight of 761.99 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
PubChem CID167132746
Molecular FormulaC55H39NOS
Molecular Weight761.99 g/mol
Exact Mass761.28
IUPAC NameN-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESC1=CCC(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccccc4C4=CCCC=C4)c4cc5c6ccccc6oc5c5c4sc4ccccc45)cc32)C=C1
InChIInChI=1S/C55H39NOS/c1-4-18-36(19-5-1)40-24-11-15-29-48(40)56(49-35-45-43-26-12-16-30-50(43)57-53(45)52-44-27-13-17-31-51(44)58-54(49)52)39-32-33-42-41-25-10-14-28-46(41)55(47(42)34-39,37-20-6-2-7-21-37)38-22-8-3-9-23-38/h2-4,6-22,24-35,38H,1,5,23H2
InChIKeyXNMJPFKCBIGPQG-UHFFFAOYSA-N
XLogP15.60
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine with MolForge

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Related Compounds

N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-dibenzothiophen-4-yl-N-(9,9-diphenylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-3-amine
CID 169022269
9,9-dimethyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132696
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
N-dibenzofuran-1-yl-N-naphthalen-2-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132525
N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132657
9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-[3-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]-N-(1-phenylnaphthalen-2-yl)fluoren-2-amine
CID 156558937
N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
CID 170413033
N-(1-phenyldibenzothiophen-4-yl)-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 171435319
N-naphthalen-1-yl-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132581
9-cyclohexa-2,4-dien-1-yl-N-(9,9-dimethyl-7-phenyl-7,8-dihydrofluoren-2-yl)-9-phenyl-N-(2-phenylphenyl)fluoren-4-amine
CID 126548666
5-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167252538

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (CID 167132746) is N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.
What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is C1=CCC(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccccc4C4=CCCC=C4)c4cc5c6ccccc6oc5c5c4sc4ccccc45)cc32)C=C1.
What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The InChIKey is XNMJPFKCBIGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NOS/c1-4-18-36(19-5-1)40-24-11-15-29-48(40)56(49-35-45-43-26-12-16-30-50(43)57-53(45)52-44-27-13-17-31-51(44)58-54(49)52)39-32-33-42-41-25-10-14-28-46(41)55(47(42)34-39,37-20-6-2-7-21-37)38-22-8-3-9-23-38/h2-4,6-22,24-35,38H,1,5,23H2.
What are the key properties of N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine has a molecular weight of 761.99 g/mol, XLogP of 15.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,5-dien-1-ylphenyl)-N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is sourced from PubChem (CID 167132746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).