(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine

C77H58N4O3 — CID 134422538

IUPAC(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)[C@](c2ccccc2)(c2ccc4ccccc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)oc4ncccc45)c4c(oc5ccccc54)c2-3)c2ccc3c(c2)oc2ncccc23)cc1
InChIInChI=1S/C77H58N4O3/c1-75(2,3)49-26-30-53(31-27-49)80(56-34-37-58-60-21-14-40-78-73(60)83-68(58)44-56)55-36-39-62-64(43-55)77(51-18-8-7-9-19-51,52-25-24-47-16-10-11-17-48(47)42-52)65-46-66(71-63-20-12-13-23-67(63)82-72(71)70(62)65)81(54-32-28-50(29-33-54)76(4,5)6)57-35-38-59-61-22-15-41-79-74(61)84-69(59)45-57/h7-46H,1-6H3/t77-/m0/s1
InChIKeyCYGLPTCOZSRQIA-MFBHKYSHSA-N
MW1087.34 g/mol
LogP21.23
Rot. Bonds8

About (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine

(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine (PubChem CID 134422538) has the molecular formula C77H58N4O3 and a molecular weight of 1087.34 g/mol. Its IUPAC name is (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine.

Molecular Properties

Compound Name(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
PubChem CID134422538
Molecular FormulaC77H58N4O3
Molecular Weight1087.34 g/mol
Exact Mass1086.45
IUPAC Name(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)[C@](c2ccccc2)(c2ccc4ccccc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)oc4ncccc45)c4c(oc5ccccc54)c2-3)c2ccc3c(c2)oc2ncccc23)cc1
InChIInChI=1S/C77H58N4O3/c1-75(2,3)49-26-30-53(31-27-49)80(56-34-37-58-60-21-14-40-78-73(60)83-68(58)44-56)55-36-39-62-64(43-55)77(51-18-8-7-9-19-51,52-25-24-47-16-10-11-17-48(47)42-52)65-46-66(71-63-20-12-13-23-67(63)82-72(71)70(62)65)81(54-32-28-50(29-33-54)76(4,5)6)57-35-38-59-61-22-15-41-79-74(61)84-69(59)45-57/h7-46H,1-6H3/t77-/m0/s1
InChIKeyCYGLPTCOZSRQIA-MFBHKYSHSA-N
XLogP21.23
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.34
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The IUPAC name of (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine (CID 134422538) is (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine.
What is the SMILES notation for (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The canonical SMILES for (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)[C@](c2ccccc2)(c2ccc4ccccc4c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)oc4ncccc45)c4c(oc5ccccc54)c2-3)c2ccc3c(c2)oc2ncccc23)cc1.
What is the InChIKey of (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
The InChIKey is CYGLPTCOZSRQIA-MFBHKYSHSA-N. The full InChI is InChI=1S/C77H58N4O3/c1-75(2,3)49-26-30-53(31-27-49)80(56-34-37-58-60-21-14-40-78-73(60)83-68(58)44-56)55-36-39-62-64(43-55)77(51-18-8-7-9-19-51,52-25-24-47-16-10-11-17-48(47)42-52)65-46-66(71-63-20-12-13-23-67(63)82-72(71)70(62)65)81(54-32-28-50(29-33-54)76(4,5)6)57-35-38-59-61-22-15-41-79-74(61)84-69(59)45-57/h7-46H,1-6H3/t77-/m0/s1.
What are the key properties of (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine?
(7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine has a molecular weight of 1087.34 g/mol, XLogP of 21.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-7-yl)-5-N,9-N-bis(4-tert-butylphenyl)-7-naphthalen-2-yl-7-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 134422538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).