(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine

C49H37NO2 — CID 138583028

IUPAC(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine
SMILESC1=CCC2C(=C1)c1ccccc1C21c2ccccc2-c2cc3c(cc21)OC1C(N(c2ccccc2)C2C=CC=C(c4ccccc4)C2)=CC=C[C@@H]1O3
InChIInChI=1S/C49H37NO2/c1-3-15-32(16-4-1)33-17-13-20-35(29-33)50(34-18-5-2-6-19-34)44-27-14-28-45-48(44)52-47-31-43-39(30-46(47)51-45)38-23-9-12-26-42(38)49(43)40-24-10-7-21-36(40)37-22-8-11-25-41(37)49/h1-24,26-28,30-31,35,41,45,48H,25,29H2/t35?,41?,45-,48?,49?/m0/s1
InChIKeyWRBMYPNBBKBVPH-XXBGPEIKSA-N
MW671.84 g/mol
LogP10.86
Rot. Bonds4

About (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine

(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine (PubChem CID 138583028) has the molecular formula C49H37NO2 and a molecular weight of 671.84 g/mol. Its IUPAC name is (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine.

Molecular Properties

Compound Name(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine
PubChem CID138583028
Molecular FormulaC49H37NO2
Molecular Weight671.84 g/mol
Exact Mass671.28
IUPAC Name(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine
SMILESC1=CCC2C(=C1)c1ccccc1C21c2ccccc2-c2cc3c(cc21)OC1C(N(c2ccccc2)C2C=CC=C(c4ccccc4)C2)=CC=C[C@@H]1O3
InChIInChI=1S/C49H37NO2/c1-3-15-32(16-4-1)33-17-13-20-35(29-33)50(34-18-5-2-6-19-34)44-27-14-28-45-48(44)52-47-31-43-39(30-46(47)51-45)38-23-9-12-26-42(38)49(43)40-24-10-7-21-36(40)37-22-8-11-25-41(37)49/h1-24,26-28,30-31,35,41,45,48H,25,29H2/t35?,41?,45-,48?,49?/m0/s1
InChIKeyWRBMYPNBBKBVPH-XXBGPEIKSA-N
XLogP10.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine with MolForge

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Related Compounds

N-phenyl-N-[4-(2-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,16,18-heptaene-10,9'-fluorene]-16-amine
CID 138583047
N,N-diphenyl-3-[5-(N-[3-[3-(N-[3-[5-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]phenyl]anilino)phenyl]phenyl]anilino)cyclohexa-1,3-dien-1-yl]aniline
CID 59110985
1'-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[8,8a-dihydrofluorene-9,9'-fluorene]-1-amine
CID 123911645
(15R)-N-cyclohexa-1,3-dien-1-yl-N-naphthalen-1-ylspiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,16,18-heptaen-5-yne-10,9'-fluorene]-19-amine
CID 138582797
2',7'-dicyclohexyl-N-phenyl-N-spiro[8,8a-dihydrofluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 174279417
4-[7'-[(E)-2-[7'-[4-(2,3-diphenylpropyl)cyclohexa-1,3-dien-1-yl]spiro[1,9a-dihydrofluorene-9,9'-fluorene]-2'-yl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]-N,N-diphenylaniline
CID 89335570
N-(3-cyclohexa-2,4-dien-1-ylphenyl)-3-methyl-N-[3-(3-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,4,6,8,12,15(20),16-heptaene-10,9'-fluorene]-18-amine
CID 138582057
N-(9,9-dimethylfluoren-2-yl)-N,5-diphenyl-7a,11a-dihydronaphtho[2,1-b][1]benzofuran-11-amine
CID 170301533
N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline
CID 138582629
2',7'-ditert-butyl-N-(9,9-dimethyl-2,3-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[1,9a-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 178165817
4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine
CID 146413891
spiro[1,9a-dihydrofluorene-9,4'-2,3-dihydro-1H-naphthalene]
CID 163783205

Frequently Asked Questions

What is the IUPAC name of (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine?
The IUPAC name of (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine (CID 138583028) is (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine.
What is the SMILES notation for (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine?
The canonical SMILES for (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine is C1=CCC2C(=C1)c1ccccc1C21c2ccccc2-c2cc3c(cc21)OC1C(N(c2ccccc2)C2C=CC=C(c4ccccc4)C2)=CC=C[C@@H]1O3.
What is the InChIKey of (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine?
The InChIKey is WRBMYPNBBKBVPH-XXBGPEIKSA-N. The full InChI is InChI=1S/C49H37NO2/c1-3-15-32(16-4-1)33-17-13-20-35(29-33)50(34-18-5-2-6-19-34)44-27-14-28-45-48(44)52-47-31-43-39(30-46(47)51-45)38-23-9-12-26-42(38)49(43)40-24-10-7-21-36(40)37-22-8-11-25-41(37)49/h1-24,26-28,30-31,35,41,45,48H,25,29H2/t35?,41?,45-,48?,49?/m0/s1.
What are the key properties of (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine?
(20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine has a molecular weight of 671.84 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (20'S)-N-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)spiro[1,9a-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-amine is sourced from PubChem (CID 138583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).