1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))

C120H74Ir2N14O4 — CID 141692962

IUPAC1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))
SMILESCN(C1=CN=C(C=C1)C2=[C-]C=CC(=C2)C3=CC=C(C=C3)C#N)C(=O)C4=CC(=CC(=C4)C5=CC=CC=C5C6=CN=C(C=C6)C7=[C-]C=C([C-]=C7)C8=NC=C(C=C8)C9=CC=CC=C9C1=CC(=CC(=C1)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)[N+]#[C-])C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N.[Ir+3].[Ir+3]
InChIInChI=1S/C120H74N14O4.2Ir/c1-124-102-46-42-83(43-47-102)89-17-13-21-93(61-89)116-57-51-106(76-130-116)134(5)120(138)101-65-97(64-100(67-101)119(137)133(4)105-50-56-115(129-75-105)92-20-12-16-88(60-92)82-36-30-79(70-123)31-37-82)110-25-9-7-23-108(110)95-45-53-112(126-72-95)85-40-38-84(39-41-85)111-52-44-94(71-125-111)107-22-6-8-24-109(107)96-62-98(117(135)131(2)103-48-54-113(127-73-103)90-18-10-14-86(58-90)80-32-26-77(68-121)27-33-80)66-99(63-96)118(136)132(3)104-49-55-114(128-74-104)91-19-11-15-87(59-91)81-34-28-78(69-122)29-35-81;;/h6-17,22-38,41-67,71-76H,2-5H3;;/q-6;2*+3
InChIKeyNDVIHDPIEVHWJS-UHFFFAOYSA-N
MW2160.40 g/mol
LogP—
Rot. Bonds4

About 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))

1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) (PubChem CID 141692962) has the molecular formula C120H74Ir2N14O4 and a molecular weight of 2160.40 g/mol. Its IUPAC name is 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)).

Molecular Properties

Compound Name1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))
PubChem CID141692962
Molecular FormulaC120H74Ir2N14O4
Molecular Weight2160.40 g/mol
Exact Mass2159.53
IUPAC Name1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))
SMILESCN(C1=CN=C(C=C1)C2=[C-]C=CC(=C2)C3=CC=C(C=C3)C#N)C(=O)C4=CC(=CC(=C4)C5=CC=CC=C5C6=CN=C(C=C6)C7=[C-]C=C([C-]=C7)C8=NC=C(C=C8)C9=CC=CC=C9C1=CC(=CC(=C1)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)[N+]#[C-])C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N.[Ir+3].[Ir+3]
InChIInChI=1S/C120H74N14O4.2Ir/c1-124-102-46-42-83(43-47-102)89-17-13-21-93(61-89)116-57-51-106(76-130-116)134(5)120(138)101-65-97(64-100(67-101)119(137)133(4)105-50-56-115(129-75-105)92-20-12-16-88(60-92)82-36-30-79(70-123)31-37-82)110-25-9-7-23-108(110)95-45-53-112(126-72-95)85-40-38-84(39-41-85)111-52-44-94(71-125-111)107-22-6-8-24-109(107)96-62-98(117(135)131(2)103-48-54-113(127-73-103)90-18-10-14-86(58-90)80-32-26-77(68-121)27-33-80)66-99(63-96)118(136)132(3)104-49-55-114(128-74-104)91-19-11-15-87(59-91)81-34-28-78(69-122)29-35-81;;/h6-17,22-38,41-67,71-76H,2-5H3;;/q-6;2*+3
InChIKeyNDVIHDPIEVHWJS-UHFFFAOYSA-N
XLogP—
TPSA234.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms140
Complexity4990

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002160.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))?
The IUPAC name of 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) (CID 141692962) is 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)).
What is the SMILES notation for 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))?
The canonical SMILES for 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) is CN(C1=CN=C(C=C1)C2=[C-]C=CC(=C2)C3=CC=C(C=C3)C#N)C(=O)C4=CC(=CC(=C4)C5=CC=CC=C5C6=CN=C(C=C6)C7=[C-]C=C([C-]=C7)C8=NC=C(C=C8)C9=CC=CC=C9C1=CC(=CC(=C1)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)[N+]#[C-])C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N)C(=O)N(C)C1=CN=C(C=C1)C1=[C-]C=CC(=C1)C1=CC=C(C=C1)C#N.[Ir+3].[Ir+3].
What is the InChIKey of 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))?
The InChIKey is NDVIHDPIEVHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H74N14O4.2Ir/c1-124-102-46-42-83(43-47-102)89-17-13-21-93(61-89)116-57-51-106(76-130-116)134(5)120(138)101-65-97(64-100(67-101)119(137)133(4)105-50-56-115(129-75-105)92-20-12-16-88(60-92)82-36-30-79(70-123)31-37-82)110-25-9-7-23-108(110)95-45-53-112(126-72-95)85-40-38-84(39-41-85)111-52-44-94(71-125-111)107-22-6-8-24-109(107)96-62-98(117(135)131(2)103-48-54-113(127-73-103)90-18-10-14-86(58-90)80-32-26-77(68-121)27-33-80)66-99(63-96)118(136)132(3)104-49-55-114(128-74-104)91-19-11-15-87(59-91)81-34-28-78(69-122)29-35-81;;/h6-17,22-38,41-67,71-76H,2-5H3;;/q-6;2*+3.
What are the key properties of 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+))?
1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) has a molecular weight of 2160.40 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-[6-[4-[5-[2-[3-[[6-[3-(4-cyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]-5-[[6-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-3-pyridinyl]-methylcarbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(iridium(3+)) is sourced from PubChem (CID 141692962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).