N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine

C49H41NO — CID 134556910

IUPACN-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine
SMILESC1=CC2Oc3c(ccc4c3C3C=CC=CC3C43C4=C(C=CC(N(C5=CC(c6ccccc6)CC=C5)c5ccccc5)C4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C49H41NO/c1-3-14-32(15-4-1)33-16-13-19-35(30-33)50(34-17-5-2-6-18-34)36-26-27-38-37-20-7-10-23-42(37)49(45(38)31-36)43-24-11-8-22-41(43)47-44(49)29-28-40-39-21-9-12-25-46(39)51-48(40)47/h1-15,17-30,33,36-37,39,41-43,46H,16,31H2
InChIKeyPZZGLZLXFFHYDO-UHFFFAOYSA-N
MW659.87 g/mol
LogP10.87
Rot. Bonds4

About N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine

N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine (PubChem CID 134556910) has the molecular formula C49H41NO and a molecular weight of 659.87 g/mol. Its IUPAC name is N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine.

Molecular Properties

Compound NameN-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine
PubChem CID134556910
Molecular FormulaC49H41NO
Molecular Weight659.87 g/mol
Exact Mass659.32
IUPAC NameN-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine
SMILESC1=CC2Oc3c(ccc4c3C3C=CC=CC3C43C4=C(C=CC(N(C5=CC(c6ccccc6)CC=C5)c5ccccc5)C4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C49H41NO/c1-3-14-32(15-4-1)33-16-13-19-35(30-33)50(34-17-5-2-6-18-34)36-26-27-38-37-20-7-10-23-42(37)49(45(38)31-36)43-24-11-8-22-41(43)47-44(49)29-28-40-39-21-9-12-25-46(39)51-48(40)47/h1-15,17-30,33,36-37,39,41-43,46H,16,31H2
InChIKeyPZZGLZLXFFHYDO-UHFFFAOYSA-N
XLogP10.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine with MolForge

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Related Compounds

9,9-dimethyl-2-N-(3-methylcyclohexa-1,5-dien-1-yl)-7-N-(5-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-1,2-dihydrofluorene-2,7-diamine
CID 163470569
9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran
CID 69089919
2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138509772
2-N-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-4-N'-cyclohexa-1,5-dien-1-yl-2-N,4-N'-diphenylspiro[1,2,5,6-tetrahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2,4'-diamine
CID 139470380
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
N-(1,2-dihydrodibenzothiophen-2-yl)-9,9-dimethyl-N-phenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21-decaen-22-amine
CID 170406128
N,4-bis(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-5a,9a-dihydrodibenzofuran-3-amine
CID 135277465
N-(8,8-diphenyl-4a,8a,12a,13a-tetrahydroindeno[1,2-a]oxanthren-3-yl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 138581249
9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),4,6,11,13,15,20,22-nonaene
CID 177453587
3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
CID 166989842
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-7-(3-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 138714538
3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(23),2(10),5,7,11,13,15,17,19,21-decaene
CID 10756209

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine?
The IUPAC name of N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine (CID 134556910) is N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine.
What is the SMILES notation for N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine?
The canonical SMILES for N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine is C1=CC2Oc3c(ccc4c3C3C=CC=CC3C43C4=C(C=CC(N(C5=CC(c6ccccc6)CC=C5)c5ccccc5)C4)C4C=CC=CC43)C2C=C1.
What is the InChIKey of N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine?
The InChIKey is PZZGLZLXFFHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41NO/c1-3-14-32(15-4-1)33-16-13-19-35(30-33)50(34-17-5-2-6-18-34)36-26-27-38-37-20-7-10-23-42(37)49(45(38)31-36)43-24-11-8-22-41(43)47-44(49)29-28-40-39-21-9-12-25-46(39)51-48(40)47/h1-15,17-30,33,36-37,39,41-43,46H,16,31H2.
What are the key properties of N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine?
N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine has a molecular weight of 659.87 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine is sourced from PubChem (CID 134556910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).