4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one

C33H24N2OS — CID 163929299

IUPAC4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one
SMILESCC1(N(c2ccccc2)c2ccc3c(=O)c4cccc5c(=S)c6ccccc6n(c3c2)c45)C=CC=CC1
InChIInChI=1S/C33H24N2OS/c1-33(19-8-3-9-20-33)35(22-11-4-2-5-12-22)23-17-18-24-29(21-23)34-28-16-7-6-13-25(28)32(37)27-15-10-14-26(30(27)34)31(24)36/h2-19,21H,20H2,1H3
InChIKeyRHICEKSFYUQRDS-UHFFFAOYSA-N
MW496.64 g/mol
LogP8.34
Rot. Bonds3

About 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one

4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one (PubChem CID 163929299) has the molecular formula C33H24N2OS and a molecular weight of 496.64 g/mol. Its IUPAC name is 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one.

Molecular Properties

Compound Name4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one
PubChem CID163929299
Molecular FormulaC33H24N2OS
Molecular Weight496.64 g/mol
Exact Mass496.16
IUPAC Name4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one
SMILESCC1(N(c2ccccc2)c2ccc3c(=O)c4cccc5c(=S)c6ccccc6n(c3c2)c45)C=CC=CC1
InChIInChI=1S/C33H24N2OS/c1-33(19-8-3-9-20-33)35(22-11-4-2-5-12-22)23-17-18-24-29(21-23)34-28-16-7-6-13-25(28)32(37)27-15-10-14-26(30(27)34)31(24)36/h2-19,21H,20H2,1H3
InChIKeyRHICEKSFYUQRDS-UHFFFAOYSA-N
XLogP8.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenylaniline
CID 70954044
5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707223
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
CID 163892373
5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707240
(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate
CID 164707190
17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 164984799
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 163484374
6-N,6-N,21-N,21-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene-6,21-diamine
CID 154591207
11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 165059582
N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 163602527

Frequently Asked Questions

What is the IUPAC name of 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one?
The IUPAC name of 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one (CID 163929299) is 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one.
What is the SMILES notation for 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one?
The canonical SMILES for 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one is CC1(N(c2ccccc2)c2ccc3c(=O)c4cccc5c(=S)c6ccccc6n(c3c2)c45)C=CC=CC1.
What is the InChIKey of 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one?
The InChIKey is RHICEKSFYUQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2OS/c1-33(19-8-3-9-20-33)35(22-11-4-2-5-12-22)23-17-18-24-29(21-23)34-28-16-7-6-13-25(28)32(37)27-15-10-14-26(30(27)34)31(24)36/h2-19,21H,20H2,1H3.
What are the key properties of 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one?
4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one has a molecular weight of 496.64 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(1-methylcyclohexa-2,4-dien-1-yl)anilino)-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-one is sourced from PubChem (CID 163929299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).