2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione

C126H142N8O6SSe2 — CID 163984408

IUPAC2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5c6nsnc6c(-c6cc7c([se]6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7CCCCCCCC)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(CCCCCCCC)c3c2)cc1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C112H134N8O4SSe2.C14H8O2/c1-7-13-19-25-31-41-71-117-97-77-85(119(81-51-61-87(62-52-81)121-73-43-33-27-21-15-9-3)82-53-63-88(64-54-82)122-74-44-34-28-22-16-10-4)59-69-95(97)111-99(117)79-101(126-111)103-107-108(114-106-94-50-40-38-48-92(94)91-47-37-39-49-93(91)105(106)113-107)104(110-109(103)115-125-116-110)102-80-100-112(127-102)96-70-60-86(78-98(96)118(100)72-42-32-26-20-14-8-2)120(83-55-65-89(66-56-83)123-75-45-35-29-23-17-11-5)84-57-67-90(68-58-84)124-76-46-36-30-24-18-12-6;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h37-40,47-70,77-80H,7-36,41-46,71-76H2,1-6H3;1-8H
InChIKeyTUZXZSBZMRHGDY-UHFFFAOYSA-N
MW2054.56 g/mol
LogP36.11
Rot. Bonds54

About 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione

2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione (PubChem CID 163984408) has the molecular formula C126H142N8O6SSe2 and a molecular weight of 2054.56 g/mol. Its IUPAC name is 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione
PubChem CID163984408
Molecular FormulaC126H142N8O6SSe2
Molecular Weight2054.56 g/mol
Exact Mass2054.91
IUPAC Name2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5c6nsnc6c(-c6cc7c([se]6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7CCCCCCCC)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(CCCCCCCC)c3c2)cc1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C112H134N8O4SSe2.C14H8O2/c1-7-13-19-25-31-41-71-117-97-77-85(119(81-51-61-87(62-52-81)121-73-43-33-27-21-15-9-3)82-53-63-88(64-54-82)122-74-44-34-28-22-16-10-4)59-69-95(97)111-99(117)79-101(126-111)103-107-108(114-106-94-50-40-38-48-92(94)91-47-37-39-49-93(91)105(106)113-107)104(110-109(103)115-125-116-110)102-80-100-112(127-102)96-70-60-86(78-98(96)118(100)72-42-32-26-20-14-8-2)120(83-55-65-89(66-56-83)123-75-45-35-29-23-17-11-5)84-57-67-90(68-58-84)124-76-46-36-30-24-18-12-6;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h37-40,47-70,77-80H,7-36,41-46,71-76H2,1-6H3;1-8H
InChIKeyTUZXZSBZMRHGDY-UHFFFAOYSA-N
XLogP36.11
TPSA138.96 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds54
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.56
LogP ≤ 536.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione?
The IUPAC name of 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione (CID 163984408) is 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione.
What is the SMILES notation for 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione?
The canonical SMILES for 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5c6nsnc6c(-c6cc7c([se]6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7CCCCCCCC)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(CCCCCCCC)c3c2)cc1.O=C1C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione?
The InChIKey is TUZXZSBZMRHGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H134N8O4SSe2.C14H8O2/c1-7-13-19-25-31-41-71-117-97-77-85(119(81-51-61-87(62-52-81)121-73-43-33-27-21-15-9-3)82-53-63-88(64-54-82)122-74-44-34-28-22-16-10-4)59-69-95(97)111-99(117)79-101(126-111)103-107-108(114-106-94-50-40-38-48-92(94)91-47-37-39-49-93(91)105(106)113-107)104(110-109(103)115-125-116-110)102-80-100-112(127-102)96-70-60-86(78-98(96)118(100)72-42-32-26-20-14-8-2)120(83-55-65-89(66-56-83)123-75-45-35-29-23-17-11-5)84-57-67-90(68-58-84)124-76-46-36-30-24-18-12-6;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h37-40,47-70,77-80H,7-36,41-46,71-76H2,1-6H3;1-8H.
What are the key properties of 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione?
2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione has a molecular weight of 2054.56 g/mol, XLogP of 36.11, 54 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione is sourced from PubChem (CID 163984408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).