9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene

C150H100N3O7- — CID 159495441

IUPAC9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene
SMILESC=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccccc1C(=O)O.CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C40H26O2.C30H26N2.C23H13NO.C21H14O4.C20H12.C16H10/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30;1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4;1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h3-16,19-20,23-26H,1-2H3;5-8,11-14,17-22H,1-4H3;2-11H,1H2,(H,24,25);2-11,22H,1H2,(H,23,24);1-12H;1-10H/p-1
InChIKeyLYSLTWAHRBLYAI-UHFFFAOYSA-M
MW2056.46 g/mol
LogP32.14
Rot. Bonds6

About 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene (PubChem CID 159495441) has the molecular formula C150H100N3O7- and a molecular weight of 2056.46 g/mol. Its IUPAC name is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene.

Molecular Properties

Compound Name9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene
PubChem CID159495441
Molecular FormulaC150H100N3O7-
Molecular Weight2056.46 g/mol
Exact Mass2054.76
IUPAC Name9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene
SMILESC=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccccc1C(=O)O.CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C40H26O2.C30H26N2.C23H13NO.C21H14O4.C20H12.C16H10/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30;1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4;1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h3-16,19-20,23-26H,1-2H3;5-8,11-14,17-22H,1-4H3;2-11H,1H2,(H,24,25);2-11,22H,1H2,(H,23,24);1-12H;1-10H/p-1
InChIKeyLYSLTWAHRBLYAI-UHFFFAOYSA-M
XLogP32.14
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002056.46
LogP ≤ 532.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene?
The IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene (CID 159495441) is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene.
What is the SMILES notation for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene?
The canonical SMILES for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene is C=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccccc1C(=O)O.CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene?
The InChIKey is LYSLTWAHRBLYAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H26O2.C30H26N2.C23H13NO.C21H14O4.C20H12.C16H10/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30;1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4;1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h3-16,19-20,23-26H,1-2H3;5-8,11-14,17-22H,1-4H3;2-11H,1H2,(H,24,25);2-11,22H,1H2,(H,23,24);1-12H;1-10H/p-1.
What are the key properties of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene?
9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene has a molecular weight of 2056.46 g/mol, XLogP of 32.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(2-carboxyphenyl)-6-methylidenexanthen-3-olate;4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;perylene;pyrene is sourced from PubChem (CID 159495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).