2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one

C53H42N4O — CID 142288129

IUPAC2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3c(c1)C(=O)c1ccccc1C3(C)C)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C53H42N4O/c1-6-18-35(7-2)55(36-19-10-8-11-20-36)39-28-30-47-50(32-39)57(38-27-29-45-43(31-38)52(58)41-24-14-16-25-44(41)53(45,3)4)51-34-48-42(33-49(51)54(47)5)40-23-15-17-26-46(40)56(48)37-21-12-9-13-22-37/h6-34H,1-2H2,3-5H3/b35-18+
InChIKeyDCLPWHMFLKNXGG-MWBNBJEGSA-N
MW750.95 g/mol
LogP13.60
Rot. Bonds7

About 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one

2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one (PubChem CID 142288129) has the molecular formula C53H42N4O and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one.

Molecular Properties

Compound Name2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one
PubChem CID142288129
Molecular FormulaC53H42N4O
Molecular Weight750.95 g/mol
Exact Mass750.34
IUPAC Name2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3c(c1)C(=O)c1ccccc1C3(C)C)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C53H42N4O/c1-6-18-35(7-2)55(36-19-10-8-11-20-36)39-28-30-47-50(32-39)57(38-27-29-45-43(31-38)52(58)41-24-14-16-25-44(41)53(45,3)4)51-34-48-42(33-49(51)54(47)5)40-23-15-17-26-46(40)56(48)37-21-12-9-13-22-37/h6-34H,1-2H2,3-5H3/b35-18+
InChIKeyDCLPWHMFLKNXGG-MWBNBJEGSA-N
XLogP13.60
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one with MolForge

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Related Compounds

3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288448
6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine
CID 89374077
10,10-dimethyl-3-[4-[10-phenyl-2-(9-phenylcarbazol-3-yl)-8-(3-phenylphenyl)phenazin-5-yl]phenyl]anthracen-9-one
CID 142287992
2-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)-9-phenylcarbazol-3-yl]-10,10-dimethylanthracen-9-one
CID 142288595
N,N-bis(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-3-amine
CID 90261832
9-(4-carbazol-9-ylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158410726
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
24,24-dimethyl-7-(9-phenylcarbazol-2-yl)-18-(9-phenylcarbazol-3-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652127
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one
CID 142288449
N-[4-[4-[(9,9-dimethylfluoren-3-yl)-(9-phenylcarbazol-2-yl)amino]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 134164505
12-(9,9-dimethylfluoren-3-yl)-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502094

Frequently Asked Questions

What is the IUPAC name of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one?
The IUPAC name of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one (CID 142288129) is 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one.
What is the SMILES notation for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one?
The canonical SMILES for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one is C=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3c(c1)C(=O)c1ccccc1C3(C)C)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one?
The InChIKey is DCLPWHMFLKNXGG-MWBNBJEGSA-N. The full InChI is InChI=1S/C53H42N4O/c1-6-18-35(7-2)55(36-19-10-8-11-20-36)39-28-30-47-50(32-39)57(38-27-29-45-43(31-38)52(58)41-24-14-16-25-44(41)53(45,3)4)51-34-48-42(33-49(51)54(47)5)40-23-15-17-26-46(40)56(48)37-21-12-9-13-22-37/h6-34H,1-2H2,3-5H3/b35-18+.
What are the key properties of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one?
2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one has a molecular weight of 750.95 g/mol, XLogP of 13.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one is sourced from PubChem (CID 142288129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).